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Molecules
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Thermodynamics of Organic Materials
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Thermodynamics of Organic Materials

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Physical Chemistry".

Deadline for manuscript submissions: 30 July 2024 | Viewed by 2845

Special Issue Editors

Dr. Carlos Lima

E-Mail Website
Guest Editor
Research Centre in Chemistry (CIQUP), Institute of Molecular Sciences (IMS), Department of Chemistry and Biochemistry, Faculty of Sciences of University of Porto, P-4169-007 Porto, Portugal
Interests: molecular structure and energetics; aromatic interactions; electronic conjugation in aromatic molecules; physicochemical properties of fullerenes; molecular symmetry and entropy; organic semiconductor compounds; protic ionic liquids; mechanism of Suzuki-Miyaura cross-coupling reaction; phase change kinetics
Dr. Ana Rita Almeida

E-Mail Website
Guest Editor
Research Centre in Chemistry (CIQUP), Institute of Molecular Sciences (IMS), Department of Chemistry and Biochemistry, Faculty of Sciences of University of Porto, P-4169-007 Porto, Portugal
Interests: physical chemistry; thermodynamics; vapor pressures; phase transitions; intermolecular interactions; thermodynamic stability; development of models for estimating thermodynamic properties of organic compounds as they relate to their environment mobility

Special Issue Information

Dear Colleagues,

Organic compounds are traditionally related to life. Modern science, however, has shown that their role in our lives goes well beyond living matter. The advent of polymers, organic semiconductors, and ionic liquids, to name a few, have established the great value of organic materials in “inorganic” technology. The molecular thermodynamic approach is a crucial tool to understand why and how organic compounds become organic functional materials. For example, the knowledge of thermal stability and phase behavior allows an efficient screening of which compounds can be used under which conditions; molecular properties like electronic conjugation are relevant indicators for potential new candidates as organic semiconductors; substituents can be used to tune the stability, electronic structure, and solubility of organic compounds; aromatic interactions and the supramolecular structure dictate the efficiency of charge transport across an organic solid.

This Special Issue seeks to highlight the path that goes from the molecular understanding of organic compounds to their performance as functional materials. To this end, we will be welcoming contributions addressing the following topics: a) Synthesis and characterization of organic materials; b) Thermodynamic properties as determined by experimental and/or computational methods; c) Rationalization of molecular properties of organic compounds in view of their application in organic semiconductor devices and as functional materials. By bringing together the expertise from complementary areas under a “synthesize/understand/apply” philosophy, this Special Issue builds on the notion that the best guide for successful technology is fundamental knowledge.

Dr. Carlos Lima
Dr. Ana Rita Almeida
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • chemical thermodynamics
  • phase equilibrium
  • molecular structure and energetics
  • supramolecular chemistry
  • aromatic interactions
  • electronic correlation
  • organic semiconductors
  • functional materials

Published Papers (3 papers)

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Research

13 pages, 1066 KiB  
Article
Phase Transition Thermodynamics of 1,3,5-Tris-(α-naphthyl)benzene: Theory and Experiment
by Mikhail I. Yagofarov, Dmitrii N. Bolmatenkov, Airat A. Notfullin, Andrey A. Sokolov, Ilya S. Balakhontsev, Timur A. Mukhametzyanov and Boris N. Solomonov
Molecules 2024, 29(10), 2180; https://doi.org/10.3390/molecules29102180 - 07 May 2024
Viewed by 55
Abstract
1,3,5-Tris-(α-naphthyl)benzene is an organic non-electrolyte with notable stability of an amorphous phase. Its glassy and supercooled liquid states were previously studied by spectroscopic and calorimetric methods. Despite the continuing interest in its amorphous state and, particularly, vapor-deposited glasses, the thermodynamic parameters of the [...] Read more.
1,3,5-Tris-(α-naphthyl)benzene is an organic non-electrolyte with notable stability of an amorphous phase. Its glassy and supercooled liquid states were previously studied by spectroscopic and calorimetric methods. Despite the continuing interest in its amorphous state and, particularly, vapor-deposited glasses, the thermodynamic parameters of the vaporization of 1,3,5-tris-(α-naphthyl)benzene have not been obtained yet. Likewise, the reliable evaluation of the thermodynamic parameters of fusion below the melting point, required to establish the thermodynamic state of its glass, is still an unsolved problem. In this work, the heat capacities of crystalline and liquid phases, the temperature dependence of the saturated vapor pressures, fusion and vaporization enthalpies were determined using differential and fast scanning calorimetry and were verified using the estimates based on solution calorimetry. The structural features of 1,3,5-tris-(α-naphthyl)benzene are discussed based on the computations performed and the data on the molecular refractivity. The consistency between the values obtained by independent techniques was demonstrated. Full article
(This article belongs to the Special Issue Thermodynamics of Organic Materials)
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20 pages, 16184 KiB  
Article
Thermodynamic Study of N-Methylformamide and N,N-Dimethyl-Formamide
by Květoslav Růžička, Vojtěch Štejfa, Ctirad Červinka, Michal Fulem and Jiří Šturala
Molecules 2024, 29(5), 1110; https://doi.org/10.3390/molecules29051110 - 01 Mar 2024
Viewed by 732
Abstract
An extensive thermodynamic study of N-methylformamide (CAS RN: 123-39-7) and N,N-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of N-methylformamide were measured by Tian–Calvet calorimetry in the temperature interval (250–300) K. The vapor [...] Read more.
An extensive thermodynamic study of N-methylformamide (CAS RN: 123-39-7) and N,N-dimethylformamide (CAS RN: 68-12-2), is presented in this work. The liquid heat capacities of N-methylformamide were measured by Tian–Calvet calorimetry in the temperature interval (250–300) K. The vapor pressures for N-methylformamide and N,N-dimethylformamide were measured using static method in the temperature range 238 K to 308 K. The ideal-gas thermodynamic properties were calculated using a combination of the density functional theory (DFT) and statistical thermodynamics. A consistent thermodynamic description was developed using the method of simultaneous correlation, where the experimental and selected literature data for vapor pressures, vaporization enthalpies, and liquid phase heat capacities and the calculated ideal-gas heat capacities were treated together to ensure overall thermodynamic consistency of the results. The resulting vapor pressure equation is valid from the triple point to the normal boiling point temperature. Full article
(This article belongs to the Special Issue Thermodynamics of Organic Materials)
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28 pages, 6956 KiB  
Article
Nearest-Neighbour and Non-Nearest-Neighbour Non-Covalent Interactions between Substituents in the Aromatic Systems: Experimental and Theoretical Investigation of Functionally Substituted Benzophenones
by Artemiy A. Samarov, Stanislav O. Kondratev and Sergey P. Verevkin
Molecules 2022, 27(23), 8477; https://doi.org/10.3390/molecules27238477 - 02 Dec 2022
Viewed by 1107
Abstract
Benzophenone derivatives exhibit not only biological activity but also act as photo initiator and UV blocker. We carried out experimental and theoretical thermochemical studies of hydroxy- and methoxy-substituted benzophenones. Standard molar enthalpies of vaporisation were obtained from the temperature dependence of vapour pressures [...] Read more.
Benzophenone derivatives exhibit not only biological activity but also act as photo initiator and UV blocker. We carried out experimental and theoretical thermochemical studies of hydroxy- and methoxy-substituted benzophenones. Standard molar enthalpies of vaporisation were obtained from the temperature dependence of vapour pressures measured by the transpiration method. The thermodynamic data on phase transitions available in the literature (crystal–gas, crystal–liquid, and liquid–gas) were also collected and evaluated. High-level quantum chemical methods G3MP2 and G4 were used to estimate the standard molar enthalpies of formation of substituted benzophenones in the gas phase and establish agreement between experimental and theoretical results. The application of the “centrepiece” group-contribution approach to hydroxy- and methoxy-substituted benzophenones was demonstrated. A quantitative assessment of the hydrogen bond was carried out using various approaches based on experimental data and quantum chemical calculations. Full article
(This article belongs to the Special Issue Thermodynamics of Organic Materials)
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