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Article

Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications

by
Tamara Jovanović
Department of Biomedical Engineering, Faculty of Mechanical Engineering, University of Belgrade, Kraljice Marije 16, 11120 Belgrade, Serbia
Crystals 2021, 11(7), 757; https://doi.org/10.3390/cryst11070757
Submission received: 4 June 2021 / Revised: 16 June 2021 / Accepted: 22 June 2021 / Published: 28 June 2021
(This article belongs to the Special Issue Applications of Fullerene Material)
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Abstract

:
The stable isomers of the higher fullerenes C76-D2 and C84-D2:22, as well as fullerenes C60 and C70 were isolated from carbon soot by the new and improved extraction and chromatographic methods and processes. Characterizations of the C84-D2:22 isomer in this study were performed by infrared and electronic absorption spectroscopy. All of the experimentally observed IR and UV/VIS bands were in excellent agreement with the semi-empirical, DFT and TB potential theoretical calculations for this molecule. The molar extinction coefficients and the integrated molar extinction coefficients of the observed larger number of completely separated infrared absorption maxima and shoulders of fullerene C84-D2:22, as well as of its main convoluted maxima, in different and new relevant entire integration ranges, including neighboring, and all surrounding absorption shoulders were determined and their relative intensities compared. In addition, the molar absorptivity of the electronic absorption bands of this carbon cluster was found. The new IR and UV/VIS spectroscopic parameters that are significant for the quantitative determination, identification and numerous possible applications of C84-D2:22 are obtained and their changes compared to C76-D2 observed. Isolated and characterized C84-D2:22, as well as other fullerenes from this research can be used in electronic, optical, chemical and biomedical devices, superconductors, semiconductors, batteries, catalysts, polymers, sensors, solar cells, nanophotonic lenses with better optical transmission, refraction and wettability, diagnostic and therapeutic pharmaceutical substances, such as those against diabetes, cancer, neurodegenerative disorders, free radical scavenging, radio nuclear, antibacterial and antiviral agents that can inhibit HIV 1, HSV, COVID-19, influenza, malaria and so forth.

1. Introduction

The presence of the basic fullerenes was confirmed in various space environments, objects and their shells [1,2,3,4,5,6,7,8], as well as in the interstellar medium [9,10,11] and some resources on Earth [12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27], by means of IR and UV/VIS spectroscopy [1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41].
It can be assumed that the higher fullerenes also exist in space, due to their extraordinary thermodynamic stability, persistence toward high energy γ radiation [19,20,21,22,23,42,43,44,45,46,47,48,49,50] and corpuscular collisions. Their formation is possible through the coalescence of smaller carbon clusters [22,23], as well as by decomposition of some derivatives, such as dehydrogenation of hydrogenated fullerenes, fulleranes [19,20,21,22,23,24,25,26,27,46,47,48,49,50,51,52,53].
Applications of the infrared and electronic absorption spectroscopy for the identification of C60 and C70 and the higher fullerenes [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72], such as the only stable C76-D2 isomer [54,55,56,57,62,63,64] and C84-D2:22, the most abundant, stable C84 isomer of D2 symmetry [57,58,59,60,61,62,63,64], isolated by the new, improved extraction and chromatographic methods and processes from the carbon soot [20,21,22,23,33,34,35,36,37,38,39,40,41,42,43], were studied in the previous works [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73].
The aim of this study was to determine the new IR and UV/VIS spectroscopic parameters that are important for the quantitative assessment, as well as for the identification and possible applications of the higher fullerene C84-D2:22.
The IR spectrum of the sample of C84-D2:22, isolated in one of the original advanced processes [36], recorded in the absorption mode on a Thermo Scientific FT-IR spectrometer, over the relevant region from 400 to 2000 cm−1, and the UV/VIS spectrum recorded on a GBC Cintra spectrophotometer, from 200 to 900 nm, previously applied for its identification [26,27,39], were used and presented in this article for determination of the new parameters.
All of the experimentally observed IR and UV/VIS maxima [20,21,22] and the general pattern of the obtained spectra of the isolated C84–D2:22 samples from our research, which showed similar properties [20,21,26,27,36,37,38,39,40,41,43], are in excellent agreement with the theoretical predictions for this fullerene, with numerous possible absorption bands [20,21,26,27,36,37,38,39,40,41,43,54,55,56,57,58,59,60,61,62,63,64].
In the previous study [22,23] and this study, the molar absorptivity and the integrated molar absorptivity of the observed entire series of a larger number, then formerly [20,21], of various characteristic and new completely separated IR absorption maxima and shoulders of the higher fullerenes C76-D2 [22,23] and C84-D2:22, out of the numerous possible vibrational modes [54,55,56,57,58,59,60,61], were determined.
In addition, the molar extinction coefficients and the integrated molar extinction coefficients of several main and characteristic absorption maxima of these fullerenes, in the appropriate, different integration ranges were reported and their relative intensities compared [20,21,22,23].
In this article, the molar absorptivity and the integrated molar absorptivity of the main convoluted absorption maxima of C84-D2:22, in new, proportionally larger integration ranges, compared to previous measurements for this molecule [20,21], including neighboring, and all surrounding absorption shoulders were determined. The relative intensities of the main, completely convoluted infrared absorption maxima, computed from ελ and from ψλ, were compared.
The molar extinction coefficients of the UV/VIS absorption bands of carbon clusters C76-D2 [22,23] and C84-D2:22 were also found. Such infrared and electronic absorption properties and parameters that are important for the quantitative determination, which were previously investigated and found for C76-D2, as well as for C60, C70 and fulleranes showed different properties [15,16,17,18,20,21,22,23,44,45].
It is important to mention that excellent agreement is found between the relative intensities of the molar absorptivity and integrated molar absorptivity of the main, completely convoluted infrared absorption maxima of C84-D2:22, with all surrounding absorption shoulders, in the applied corresponding new entire, proportionally larger integration ranges in this article, in comparison to previous measurements [20,21].
Excellent agreement was also found between the relative intensities of several main and characteristic IR absorption bands of this fullerene, computed from ελ and from ψλ values, in the previous work [20,21], in the appropriate, proportionally smaller integration ranges.
The molar extinction coefficients and the integrated molar extinction coefficients in the applied integration ranges in the previous [20,21] and this study of the corresponding IR and UV/VIS bands in all the obtained spectra of the chromatographically isolated C84-D2:22 samples from this research [20,21,26,27,36,37,38,39,40,41,43] are in excellent agreement.
The obtained novel IR and UV/VIS spectroscopic parameters for the higher fullerene C84-D2:22 are significant for its quantitative assessment, as well as for the identification and numerous possible applications.
Further changes of its spectral properties and parameters, in comparison to C76-D2 [20,21,22,23], can be used for its incorporation in nanophotonic materials and devices, such as special lenses [22,23] with improved optical absorption in the UV region and transmission in the visible part, refraction features and wettability.
Isolated and characterized C84-D2:22, as well as fullerenes C60, C70 and C76-D2 of high purity, in increased yields [43], by the new advanced processes from this research [20,21,22,23,24,25,26,27,33,34,35,36,37,38,39,40,41,42,43] have important physical, chemical, biological, antioxidant, anti-inflammatory, biocompatible and nontoxic properties. These carbon clusters are significant for the applications in electronic, optical, and biomedical devices [20,21], sensors, as well as for the preparation of medicinal formulations for targeted drug delivery, including those against diabetes, cancer, neurodegenerative diseases, free radical scavenging, radio- nuclear, antibacterial and antiviral agents, such as for HIV 1, HSV and COVID-19.

2. Experimental Methods

Measurement of the Molar Absorptivity, and Integrated Molar Absorptivity of Deconvoluted and Convoluted Absorption Bands of C84-D2:22. The IR spectrum of the C84-D2:22 sample, isolated in one of the original, advanced extraction and chromatographic processes [36], was measured on a Thermo Scientific FT-IR spectrometer Nicolet IR-6700, by the KBr pellet technique, in the region from 400 to 2000 cm−1, at a resolution of 1 cm−1 and room temperature, in the absorption mode, in order to find the new parameters for its quantitative assessment, as well as in the transparency mode previously [43] for its qualitative detection.
Sample of C84-D2:22 (0.312 mg) was mixed with 76.3 mg of KBr, the resulting powder was compressed into a pellet with the hydraulic Perkin Elmer press, at 4 t/cm2 and placed in the FT-IR spectrometer.
In this article, the molar absorptivity and the integrated molar absorptivity of the observed series of a larger number, compared to the previous study [20,21], of completely separated infrared absorption maxima and shoulders from the presented spectrum of the isolated sample of C84-D2:22 were measured on a Thermo Scientific FT-IR spectrometer with the OMNIC software and automatic subtraction of the baseline.
In addition, the molar absorptivity of the main convoluted absorption maxima of this molecule, in different and new relevant entire, proportionally larger integration ranges, compared to previous measurements [20,21], including neighboring, and all surrounding absorption shoulders was measured on the same spectrometer.
In the previous study, the molar extinction coefficients and the integrated molar extinction coefficients of the main and characteristic infrared maxima, inadequate, proportionally smaller integration ranges, compared to this study, were determined from the presented spectrum of the sample of C84-D2:22 [20,21], isolated in another original, advanced process [38], recorded in a-mode on a Thermo Scientific FT-IR spectrometer [20,21].
The mass of the obtained KBr pellet in this work, with the applied sample of C84-D2:22, was 76.6 mg, and the percentage of carbon determined by the elemental analysis was 0.407%. Its measured thickness (b) was 0.72 mm, ∼0.07 cm, diameter (R) was 0.7 cm and the half diameter (r) was 0.35 cm, similarly to the previously obtained KBr pellet with the C76-D2 sample [22,23].
The volume of this pellet (V), determined from the abovementioned parameters by the equation V = r2πb was 0.0278 cm3. Concentration (c) of fullerene C84-D2:22 in this pellet computed from the above-mentioned mass of C84-D2:22 in the pellet, its molar mass of 1008.84 g/mol, and the volume of the pellet was 0.01 mol/L. The (bc)−1 value determined for the applied C84-D2:22 sample in KBr pellet from the abovementioned experimental parameters was 1428.6 Lcm−1 mol−1, ca 1429 Lcm−1 mol−1. The (bc)−1 value for the applied C76-D2 sample in the previous IR study [22,23] was obtained by a similar procedure. The above-mentioned infrared spectroscopic parameters that were investigated and presented for the isolated C76-D2:22 previously [20,21,22,23] showed distinct properties.
Measurement of the Molar Absorptivity of Absorption Bands of C84-D2:22. The electronic absorption spectrum of the C84-D2:22 sample was measured on the GBC Cintra 40 spectrophotometer, in the range of 200–900 nm, at a resolution of 1 nm, at ambient conditions, for its qualitative detection previously [26,27,39], and presented for the determination of the new parameters for its quantitative assessment in this study.
Solutions of fullerene C84-D2:22 in hexane, conc. 10−5 mol/dm3 were used. The thickness of the cuvette was 1 cm. The (bc)−1 value determined for the C84-D2:22 sample from the above-mentioned parameters was 100.000 Lcm−1 mol−1. The (bc)−1 value for the applied C76-D2 sample in the previous UV/VIS study [22,23] was obtained by a similar procedure. The molar extinction coefficients of absorption bands of C76-D2 [22,23] showed distinct properties.

3. Results and Discussion

The new IR and UV/VIS spectroscopic parameters that are important for the quantitative assessment, as well as for the identification and possible applications of the higher fullerene C84-D2:22 were determined in this study.
In the previous [22,23] and this article, the molar absorptivity and the integrated molar absorptivity of the observed entire new series of a larger number, then formerly [20,21], of various characteristic, completely deconvoluted IR absorption bands of the isolated C76-D2 [22,23] and C84-D2:22 isomer were determined.
Besides that, the molar extinction coefficients and the integrated molar extinction coefficients of several main and characteristic absorption maxima of these carbon clusters, in the appropriate, different integration ranges were reported [20,21,22,23].
In this article, the molar absorptivity of the main convoluted absorption maxima of C84-D2:22, including neighboring, and all surrounding absorption shoulders was determined, in new entire, proportionally larger integration ranges, compared to previous measurement [20,21]. The molar extinction coefficients of the UV/VIS absorption bands of C76-D2 [22,23] and C84-D2:22 were also found.
The new, characteristic infrared spectrum of the sample of C84-D2:22, isolated in one of the original, advanced processes [36], was recorded in the absorption mode, on a Thermo Scientific FT-IR spectrometer, Figure 1, for determination of the abovementioned novel parameters for its quantitative assessment, as well as in transparency mode previously [43] for its qualitative detection.
The main absorption bands [43] in this spectrum appear in the region relevant for the identification of C84-D2:22 [41], from ca. 1050 to 1800 cm−1. The dominant absorption maximum is observed at 1384.6 cm−1 with a shoulder band at 1399.8 cm−1. Intense and pronounced maxima are also present at 1731.6 cm−1 with a neighbor shoulder at 1699.8 cm−1, at 1615.8 cm−1 with a neighbor at 1601.6 cm−1, at 1263.8 cm−1 with a neighboring at 1284.1 cm−1, as well as in the middle part of the spectrum at 1186 and 1122 cm−1. In the next region relevant for C84-D2:22, from ca. 400 to 850 cm−1, pronounced maxima corresponding to this molecule are present at 842.1 cm−1 with the neighboring bands at 823.1, 800.9 and 777.5 cm−1, at 743.1 cm−1 with the neighboring bands at 711.3 and 700.0 cm−1, and at 476.0 cm−1 with the neighbors at 463.6, 451.2 and 439.8 cm−1. Several features also appear at 632.4, 419.2 and 401.0 cm−1. The infrared absorption bands [41] in the spectrum, shown in Figure 1, correspond to C-C vibration modes that are in agreement with the theoretical predictions for C84-D2:22 [59,60,61].
From the IR absorption spectra presented in the recent article [22,23], and in this article in Figure 1, the values of absorbance Aλ were determined for all the separated absorption maxima and shoulders of C76-D2 [22,23] and C84-D2:22. Determination of molar extinction coefficients of separated infrared bands of C76-D2 [22,23] and of C84-D2:22 was achieved according to Lambert and Beer law, using the absorbance Aλ read at a given wave number, through the Equation (1) [74], which was also applied in the previously mentioned investigations [15,16,17,18,20,21,22,23].
ελ = Aλ(bc)−1
In the previous [22,23] and this article also, the integrated molar absorptivity of deconvoluted absorption maxima and shoulders, as well as of convoluted absorption maxima, with neighboring, and all surrounding shoulders, in the entire integration range, was determined from the presented infrared absorption spectra of the isolated C76-D2 [22,23] and of the sample of C84-D2:22, Figure 1. The integrated intensity expressed in cm mol−1 or 10−5 Km mol−1 was computed by Equation (2) [72], applied in the previous studies [15,16,17,18,20,21,22,23].
ψ = (bc)−1 ʃ Aλ dλ
The molar extinction coefficients and the integrated molar extinction coefficients in adequate integration range, calculated by the Equations (1) and (2), of deconvoluted infrared absorption bands of C76-D2 were presented previously [22,23] and of the observed separated absorption bands of C84-D2:22 in the presented spectrum, Figure 1, in this article in Table 1. The integrated molar absorptivity of several absorption maxima with neighboring absorption shoulders of C84-D2:22 are also reported in this table.
The molar absorptivity and the integrated molar absorptivity were calculated by the Equations (1) and (2) for the main convoluted absorption maxima of C76-D2 [20,21,22,23] and of C84-D2:22, in adequate integration ranges applied previously [20,21], as well as in the new integration ranges in this study, with all surrounding absorption shoulders, from the presented spectrum in Figure 1, and reported in Table 2. The relative intensities of the main, completely convoluted C84-D2:22 maxima, computed from ελ and from ψλ values are compared in this table.
It can be seen from the table that excellent agreement is found between the relative intensities of the main, completely convoluted infrared absorption maxima of C84-D2:22, computed from ελ and from ψλ, in the applied new entire, larger integration ranges, then in previous studies [20,21], taking as 100 the most intense band at 1384.6 cm−1 with a shoulder at 1399.8 cm−1, Table 2.
Excellent agreement was also found in the previous article [20,21] between the relative intensities of several main and characteristic IR absorption maxima of this molecule, calculated from ελ and from ψλ, in the appropriate, proportionally smaller integration ranges [20,21], compared to this study, taking as 100 the most intense band at 1384.5 cm−1 in the spectrum of the C84-D2:22 sample [20,21].
The molar extinction coefficients and the integrated molar extinction coefficients, in the applied integration ranges in the previous [20,21] and this study, of the corresponding IR bands, in all the obtained spectra of the chromatographically purified C84-D2:22 samples from this research [20,21,26,27,36,37,38,39,40,41,43] are in excellent agreement.
In the former study, the original, characteristic electronic absorption spectrum of the chromatographically isolated C76-D2 sample was used [22,23], and in this study, the UV/VIS spectrum of the isolated C84-D2:22 sample, previously applied for its identification [26,27,39], is presented in Figure 2, for determination of the above-mentioned novel parameters for its quantitative assessment.
A series of the electronic absorption maxima attributed to C84-D2:22 appears in this spectrum [26,27,39] in the UV region, from 200 to 400 nm, at 200.00, 230.11, 239.34, 251.19, 261.03 and 272.12 nm, followed by the bands at 287.19, 305.10, 318.40, 333.65 and 357.39 nm, as well as weak decreasing absorption in the visible part extended to 900 nm. The electronic absorption bands in the spectrum [26,27,39], shown in Figure 2, correspond to the electronic transitions from HOMO to LUMO that are in agreement with the theoretical calculations for this molecule [60,61,62].
Absorbance Aλ of the electronic absorption bands was determined from the UV/VIS spectrum of C76-D2 previously [22], and from the UV/VIS spectrum of C84-D2:22 [26,27,39], presented in Figure 2, in the current study. Molar absorptivity ɛλ was calculated according to Equation (1) for C76-D2 [22] and for C84-D2:22, and reported for this molecule in Table 3.
The molar extinction coefficients of the corresponding UV/VIS bands in all the obtained electronic absorption spectra of the chromatographically purified C84-D2:22 samples from this research [26,27,36,37,38,39,40,41,43] are in excellent agreement.
The appearance of a larger number of characteristic, intense and pronounced absorption bands in the mentioned spectral regions, fine structure, as well as a general increase in molar absorptivity and integrated molar absorptivity in the IR and UV/VIS spectra of C84-D2:22, in relation to C76-D2 and basic fullerenes [15,16,17,18,20,21,22,23,44,45] indicate a decrease in the symmetry of C84-D2:22 compared to these fullerenes.
The aforementioned changes of the spectroscopic parameters of C84-D2:22, in comparison to C76-D2 [20,21,22,23] can also lead to further changes and improvement of the refraction and wettability features. This can be used for its applications in nanophotonic materials and devices, such as special lenses with improved optical absorption of UV rays, transmission in the visible part, and other physical properties. Recent investigations [22,23,24,25,75,76,77] indicate that incorporation of fullerene-based materials in standard polymers for the rigid and soft contact lenses generally enhances their optoelectronic and mechanical properties.

4. Conclusions

The only stable C76-D2 isomer and the most abundant stable C84-D2 isomer, as well as the basic fullerenes C60 and C70 were isolated from the carbon soot by new and advanced extraction and chromatographic methods and processes [20,21,22,23,36,37,38,39,40,41,42,43].
The infrared spectrum of the sample of C84-D2:22, isolated in one of the original advanced processes [36], recorded in the absorption mode on a Thermo Scientific FT-IR spectrometer, over the relevant region from 400 to 2000 cm−1, and the electronic absorption spectrum recorded on a GBC Cintra spectrophotometer, from 200 to 900 nm, previously applied for its identification [26,27,39], were presented in this study for determination of new parameters for its quantitative assessment, as well as identification and possible applications.
All of the experimentally observed IR and UV/VIS absorption bands of the isolated C84-D2:22 samples from this research [20,21,26,27,36,37,38,39,40,41,43] are in excellent agreement with the semi-empirical QCFF/PI, DFT and TB potential theoretical calculations for this molecule [20,21,26,27,36,37,38,39,40,41,43,59,60,61,62,63,64].
In the previous [22,23] and this article, the molar absorptivity and the integrated molar absorptivity of the observed entire series of a larger number, then formerly [20,21], of various characteristic and new, completely deconvoluted IR absorption maxima and shoulders of the isolated C76-D2 [22,23] and C84-D2:22 isomer were determined.
In addition, the molar extinction coefficients and the integrated molar extinction coefficients of several main and characteristic absorption maxima of these molecules in the appropriate, different integration ranges were determined and reported together with the relative intensities [20,21,22,23].
In this article, the molar absorptivity and the integrated molar absorptivity of the main convoluted absorption maxima of C84-D2:22, in new, proportionally larger integration ranges, compared to the previous studies [20,21], including neighboring, and all surrounding absorption shoulders were determined and their relative intensities compared.
The molar extinction coefficients of the UV/VIS absorption bands of carbon clusters C76-D2 [22,23] and C84-D2:22 were also obtained. The above-mentioned infrared and electronic absorption parameters that were investigated and presented for C76-D2:22 previously [20,21,22,23] showed distinct properties.
It is important to emphasize that in this article the excellent agreement is obtained between the relative intensities of the main, completely convoluted IR maxima of C84-D2:22, with all surrounding absorption shoulders, in the applied new entire, proportionally larger integration ranges, then previously [20,21], computed from the ελ and from the ψλ values, taking as 100 the most intense vibration mode of this fullerene at 1384.6 cm−1, with a neighboring shoulder at 1399.8 cm−1.
Excellent agreement was also found in the previous article [20,21] between the relative intensities of several main and characteristic IR absorption maxima of this molecule, calculated from ελ and from ψλ, in adequate, proportionally smaller integration ranges, taking as 100 the most intense band at 1384.5 cm−1 in the presented spectrum of the isolated sample of C84-D2:22.
It should be mentioned that the molar extinction coefficients and the integrated molar extinction coefficients in the applied integration ranges in the previous [20,21] and this study of the corresponding main and characteristic absorption bands in all the IR and UV/VIS spectra of the chromatographically purified C84-D2:22 samples from this research [20,21,26,27,36,37,38,39,40,41,43] are in excellent agreement.
The new spectroscopic results and parameters obtained for this carbon cluster are significant for its quantitative assessment, as well as for the identification and numerous possible applications. The observed further changes of its spectral properties and parameters, compared to C76-D2 [20,21,22,23], can be useful for the applications in optoelectronic materials and devices with advanced properties, such as nanophotonic lenses with improved optical absorption in the UV region and transmission in the visible part, as well as with enhanced refraction and wettability features.
Isolated and characterized C84-D2:22 and other fullerenes of high purity, in increased yields [38], by the new improved methods and processes from this research [20,21,22,23,24,25,26,27,33,34,35,36,37,38,39,40,41,42,43] can be used in electronic, optical, chemical and biomedical devices, superconductors, semiconductors, catalysts, batteries, synthesis of diamond, biosensors, optical limiters, diagnostic and therapeutic medicinal formulations, such as those against diabetes, cancer, neurodegenerative disorders, free radical scavenging, incorporation of metal atoms, radio nuclear therapy, antibacterial and antiviral agents that can inhibit for example HIV 1, HSV, COVID-19, influenza and malaria, due to their important antioxidant, anti-inflammatory, biocompatible and nontoxic properties.
Additional Points: Figure 2 is an intellectual property of Tamara Jovanovic and Djuro Koruga: The new technological process for obtaining the higher fullerenes of high purity from carbon soot, The Intellectual Property Office of the Republic of Serbia, Belgrade, no. 2693/09 A-165/09, 2009.

Funding

This research and the APC was funded by the Ministry of Education, Science and Technological Development of the Republic of Serbia and the University of Belgrade, The integrated project of the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Faculty of Mechanical Engineering, University of Belgrade, subproject III 45009.

Institutional Review Board Statement

This study did not involve humans or animals.

Informed Consent Statement

This article does not describe a study involving humans.

Data Availability Statement

There are no publicly archived datasets.

Acknowledgments

The author is grateful to the Ministry of Education, Science and Technological Development of the Republic of Serbia and the University of Belgrade for financial support of this research (The integrated project of the Ministry of Education, Science and Technological Development of the Republic of Serbia and the Faculty of Mechanical Engineering, University of Belgrade, subproject III 45009).

Conflicts of Interest

The author declares that there are no conflict of interest regarding the publication of this paper.

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Crystals 11 00757 g001 550
Figure 1. The infrared spectrum of the C84-D2:22 sample, isolated in the original, advanced processes [36], recorded on a Thermo Scientific FT-IR spectrometer, in the absorption mode.
Figure 1. The infrared spectrum of the C84-D2:22 sample, isolated in the original, advanced processes [36], recorded on a Thermo Scientific FT-IR spectrometer, in the absorption mode.
Crystals 11 00757 g001
Crystals 11 00757 g002 550
Figure 2. The electronic absorption spectrum of the C84-D2:22 sample [26,27,39], for determination of molar extinction coefficients.
Figure 2. The electronic absorption spectrum of the C84-D2:22 sample [26,27,39], for determination of molar extinction coefficients.
Crystals 11 00757 g002
Table
Table 1. The molar extinction coefficients and the integrated molar extinction coefficients in the appropriate integration range of separated IR absorption maxima and shoulders of C84-D2:22, as well as of several convoluted maxima with neighboring absorption shoulders of this molecule.
Table 1. The molar extinction coefficients and the integrated molar extinction coefficients in the appropriate integration range of separated IR absorption maxima and shoulders of C84-D2:22, as well as of several convoluted maxima with neighboring absorption shoulders of this molecule.
ν a
(cm−1)		ελ
(L cm−1 mol−1)		Int. Range
(cm−1)		ψ
(Km mol−1)
1731.6380.1141710–17573.182
1699.8271.5101694–17100.113
1686.1238.6431679–16930.129
1601.6–1615.8 1585–16261.205
1615.8298.6611605–16260.177
1601.6294.3741586–16050.260
1558.5195.7731552–15620.126
1541.0187.1991535–15470.054
1506.0211.4921501–15130.083
1491.5212.9211486–15000.234
1454.2–1464.9 1446–14793.135
1464.9514.4401460–14800.683
1454.2498.7211446–14590.133
1399.8854.5421392–14192.185
1384.61429.0001371–13925.990
1304.2291.5161294–13080.057
1263.8–1284.1 1250–12941.420
1284.1297.2321278–12940.047
1263.8365.8241250–12720.710
1186.6517.2981170–12183.700
1160.8358.6791146–11700.236
1137.7388.6881131–11460.157
1122.0441.5611115–11310.410
1098.2438.7031091–11140.292
1079.9428.7001069–10840.170
1059.5375.1121050–10690.110
842.1258.649833–8510.800
823.1180.054817–8320.084
800.9204.347792–8130.206
777.5–2 ab.shoulders 768–8322.131
777.5244.359768–7840.476
743.1282.942724–7632.256
700.0–711.3 687–7161.776
711.3234.356705–7160.353
700.0221.495687–7040.489
632.4168.622626–6370.184
476.0270.081468–4810.433
463.6242.930458–4700.349
419.2200.060415–4260.473
a [43].
Table
Table 2. The molar extinction coefficients and the integrated molar extinction coefficients of the main convoluted IR maxima of C84-D2:22, in the appropriate entire integration ranges, with all surrounding absorption shoulders, and their relative intensities.
Table 2. The molar extinction coefficients and the integrated molar extinction coefficients of the main convoluted IR maxima of C84-D2:22, in the appropriate entire integration ranges, with all surrounding absorption shoulders, and their relative intensities.
ν a
(cm−1)		ελ
(L cm−1 mol−1)		Rel. int.
[ελ]		Int. Range
(cm−1)		ψ
(Km mol−1)		Rel. int.
[ελ]
1731.6380.11426.61694–17574.26126.3
1615.8298.66120.91585–16503.37120.8
1464.9514.44036.01433–15335.68235.1
1384.61429.000100.01370–141916.193100.0
1263.8365.82425.61250–13284.08425.2
1186.6517.29836.21146–12205.85936.2
1122.0441.56130.91050–11464.97130.7
842.1258.64918.1768–8512.93018.1
743.1282.94219.8690–7633.19619.7
476.0250.07517.5426–5042.84117.5
a [43].
Table
Table 3. The molar extinction coefficients of the UV/VIS bands of C84-D2:22.
Table 3. The molar extinction coefficients of the UV/VIS bands of C84-D2:22.
λ a,b
(nm) 		ελ
(L cm−1 mol−1)
200.0097,000
230.1171,500
239.3494,000
251.1942,500
261.0337,000
272.1253,000
287.1932,500
305.1015,000
318.4031,000
333.6546,000
357.398000
a [26,27]; b [39].
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Jovanović, T. Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications. Crystals 2021, 11, 757. https://doi.org/10.3390/cryst11070757

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Jovanović T. Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications. Crystals. 2021; 11(7):757. https://doi.org/10.3390/cryst11070757

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Jovanović, Tamara. 2021. "Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications" Crystals 11, no. 7: 757. https://doi.org/10.3390/cryst11070757

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Jovanović, T. (2021). Determination of New IR and UV/VIS Spectroscopic Parameters of the C84-D2:22 Isomer for Its Quantitative Assessment, Identification and Possible Applications. Crystals, 11(7), 757. https://doi.org/10.3390/cryst11070757

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