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Molecular Nano-Architectures: Chemistry and Physics

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A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (30 November 2021) | Viewed by 12750

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Dr. Mihai V. Putz

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Guest Editor

1. Laboratory of Structural and Computational Physical-Chemistry for Nanosciences and QSAR, Biology-Chemistry Department, West University of Timisoara, Str. Pestalozzi 16, 300115 Timisoara, Romania
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
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Special Issue Information

Dear Colleagues,

Once, the XXI century was predicted to belong to Faith, then to Biology, then to Informatics and Communication. Yet, the living reality hardly orients the present and forthcoming humankind needs on sustainable/healthy chemicals, and on material sciences, nano-integrated systems, nano-everything, from atoms, molecules to proteins, cells and their interaction having at the horizon the nano-medicine. However, facing such reality the basic grounded principles of physics sand chemistry are put to work at nano-scale, while discovering the “larger bottom room” with each new achievement, either theoretically or by experimental methods: from defective topologies of graphene to spine exo-functionalization of fullerene (mimicking coronaviruses), to negative surfaces of nanotori and allied carbon extended structures, just to name a few already basic nano-systems; to the nano-implants, laser ablation, cryogenic, baric, ultrasound and hyphenated techniques – all put at work towards artificially (i.e. smart/intelligent) synthesis and functionalization of novel materials, either hetero by stacking or in matrix ablation – to enhance the quantum causes and novel adaptive effects – at the distance of a triggering of a molecular switch or a molecular shuttle (viz. the molecular machines and the molecular interlocked molecules, etc.), etc.. Accordingly, I warmly invite you to contribute either on fundamental and/or applicative sides of these challenged and necessary developments in post-modern nano-chemistry and nano-materials’ sciences as based on ground and groundbreaking physical-chemistry and chemical-physics principles of atoms, molecules and of their multi-scaled spaces of bondings and reactivity.

Prof. Dr. Mihai V. Putz
Guest Editor

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Keywords

molecular physics
chemical bonding and reactivity
nanolandia: direct graphs and negative surfaces
graphene, fulerene, nanotori
molecular interlocked molecules
nanomaterials and methods
nanotechnology: smart/inteligent systems

Published Papers (6 papers)

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Research

22 pages, 7686 KiB

Open AccessArticle

Three-Body Excitations in Fock-Space Coupled-Cluster: Fourth Order Perturbation Correction to Electron Affinity and Its Relation to Bondonic Formalism

by Suhita Basumallick, Mihai V. Putz and Sourav Pal

Int. J. Mol. Sci. 2021, 22(16), 8953; https://doi.org/10.3390/ijms22168953 - 19 Aug 2021

Cited by 3 | Viewed by 1457

Abstract

In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least at third and up to the fourth order in perturbation. We discuss various partial fourth-order schemes, which are reliable and yet computationally more efficient than the full fourth-order triples scheme. The third-order scheme is called MRCCSD+T^*(3). We present two approximate fourth-order schemes, MRCCSD+T^*−a(4) and MRCCSD+T^*(4). The results that are presented allow one to choose an appropriate fourth-order scheme, which is less expensive and right for the problem. All these schemes are based on the effective Hamiltonian scheme, and provide a direct calculation of the vertical electron affinities. We apply these schemes to a prototype Li₂ molecule, using four different basis sets, as well as BeO and CH⁺. We have calculated the vertical electron affinities of Li₂ at the geometry of the neutral Li₂ molecule. We also present the vertical ionization potentials of the Li₂ anion at the geometry of the anion ground state. We have also shown how to calculate adiabatic electron affinity, though in that case we lose the advantages of direct calculation. BeO has been examined in two basis sets. For CH⁺, four different basis sets have been used. We have presented the partial fourth-order schemes to the EA in all the basis sets. The results are analyzed to illustrate the importance of triples, as well as highlight computationally efficient partial fourth-order schemes. The choice of the basis set on the electron affinity calculation is also emphasized. Comparisons with available experimental and theoretical results are presented. The general fourth-order schemes, which are conceptually equivalent with the Fock-space multi-reference coupled-cluster singles, doubles, and triplets (MRCCSD+T) methods, based on bondonic formalism, are also presented here in a composed way, for quantum electronic affinity. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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10 pages, 3919 KiB

Open AccessArticle

A Facile Strategy to Prepare Small Water Clusters via Interacting with Functional Molecules

by Shanmeiyu Zhang, Yanyan Zhang, Chongchong Wu, Hui Yang, Qiqi Zhang, Fuyi Wang, Jingyi Wang, Ian Gates and Jinben Wang

Int. J. Mol. Sci. 2021, 22(15), 8250; https://doi.org/10.3390/ijms22158250 - 31 Jul 2021

Cited by 2 | Viewed by 1914

Abstract

Although small water clusters (SWCs) are important in many research fields, efficient methods of preparing SWCs are still rarely reported, which is mainly due to the lack of related materials and understanding of the molecular interaction mechanisms. In this study, a series of functional molecules were added in water to obtain small water cluster systems. The decreasing rate of the half-peak width in a sodium dodecyl sulfate (SDS)–water system reaches ≈20% at 0.05 mM from ¹⁷O nuclear magnetic resonance (NMR) results. Based on density functional theory (DFT) and molecular dynamics (MD) simulation calculation, it can be concluded that functional molecules with stronger negative electrostatic potential (ESP) and higher hydrophilicity have a stronger ability to destroy big water clusters. Notably, the concentrations of our selected molecule systems are one to two magnitudes lower than that of previous reports. This study provides a promising way to optimize aqueous systems in various fields such as oilfield development, protein stability, and metal anti-corrosion. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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21 pages, 5071 KiB

Open AccessArticle

Antiradical Properties of N-Oxide Surfactants—Two in One

by Agnieszka Lewińska, Julita Kulbacka, Marta Domżał-Kędzia and Maciej Witwicki

Int. J. Mol. Sci. 2021, 22(15), 8040; https://doi.org/10.3390/ijms22158040 - 27 Jul 2021

Cited by 8 | Viewed by 1590

Abstract

Surfactants are molecules that lower surface or interfacial tension, and thus they are broadly used as detergents, wetting agents, emulsifiers, foaming agents, or dispersants. However, for modern applications, substances that can perform more than one function are desired. In this study we evaluated antioxidant properties of two homological series of N-oxide surfactants: monocephalic 3-(alkanoylamino)propyldimethylamine-N-oxides and dicephalic N,N-bis[3,3′-(dimethylamino)propyl]alkylamide di-N-oxides. Their antiradical properties were tested against stable radicals using electron paramagnetic resonance (EPR) and UV-vis spectroscopy. The experimental investigation was supported by theoretical density functional theory (DFT) and ab initio modeling of the X–H bonds dissociation enthalpies, ionization potentials, and Gibbs free energies for radical scavenging reactions. The evaluation was supplemented with a study of biological activity. We found that the mono- and di-N-oxides are capable of scavenging reactive radicals; however, the dicephalic surfactants are more efficient than their linear analogues. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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15 pages, 8960 KiB

Open AccessArticle

Additive Manufacturing of Gold Nanostructures Using Nonlinear Photoreduction under Controlled Ionic Diffusion

by Wera Di Cianni, María de la Mata, Francisco J. Delgado, Giovanni Desiderio, Sergio I. Molina, Alberto S. de León and Michele Giocondo

Int. J. Mol. Sci. 2021, 22(14), 7465; https://doi.org/10.3390/ijms22147465 - 12 Jul 2021

Cited by 2 | Viewed by 2090

Abstract

Multiphoton photoreduction of photosensitive metallic precursors via direct laser writing (DLW) is a promising technique for the synthesis of metallic structures onto solid substrates at the sub-micron scale. DLW triggered by a two photon absorption process is done using a femtosecond NIR laser (λ = 780 nm), tetrachloroauric acid (HAuCl₄) as a gold precursor, and isinglass as a natural hydrogel matrix. The presence of a polymeric, transparent matrix avoids unwanted diffusive processes acting as a network for the metallic nanoparticles. After the writing process, a bath in deionized water removes the gold precursor ions and eliminates the polymer matrix. Different aspects underlying the growth of the gold nanostructures (AuNSs) are here investigated to achieve full control on the size and density of the AuNSs. Writing parameters (laser power, exposure time, and scanning speed) are optimized to control the patterns and the AuNSs size. The influence of a second bath containing Au³⁺ to further control the size and density of the AuNSs is also investigated, observing that these AuNSs are composed of individual gold nanoparticles (AuNPs) that grow individually. A fine-tuning of these parameters leads to an important improvement of the created structures’ quality, with a fine control on size and density of AuNSs. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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39 pages, 3883 KiB

Open AccessArticle

Chemical Bonding by the Chemical Orthogonal Space of Reactivity

by Mihai V. Putz

Int. J. Mol. Sci. 2021, 22(1), 223; https://doi.org/10.3390/ijms22010223 - 28 Dec 2020

Cited by 6 | Viewed by 2381

Abstract

The fashionable Parr–Pearson (PP) atoms-in-molecule/bonding (AIM/AIB) approach for determining the exchanged charge necessary for acquiring an equalized electronegativity within a chemical bond is refined and generalized here by introducing the concepts of chemical power within the chemical orthogonal space (COS) in terms of electronegativity and chemical hardness. Electronegativity and chemical hardness are conceptually orthogonal, since there are opposite tendencies in bonding, i.e., reactivity vs. stability or the HOMO-LUMO middy level vs. the HOMO-LUMO interval (gap). Thus, atoms-in-molecule/bond electronegativity and chemical hardness are provided for in orthogonal space (COS), along with a generalized analytical expression of the exchanged electrons in bonding. Moreover, the present formalism surpasses the earlier Parr–Pearson limitation to the context of hetero-bonding molecules so as to also include the important case of covalent homo-bonding. The connections of the present COS analysis with PP formalism is analytically revealed, while a numerical illustration regarding the patterning and fragmentation of chemical benchmarking bondings is also presented and fundamental open questions are critically discussed. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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15 pages, 1693 KiB

Open AccessArticle

On the Optical Activity of Poly(l-lactic acid) (PLLA) Oligomers and Polymer: Detection of Multiple Cotton Effect on Thin PLLA Solid Film Loaded with Two Dyes

by Franco Cataldo

Int. J. Mol. Sci. 2021, 22(1), 8; https://doi.org/10.3390/ijms22010008 - 22 Dec 2020

Cited by 4 | Viewed by 2312

Abstract

Optical rotatory dispersion (ORD) is a beautiful analytical technique for the study of chiral molecules and polymers. In this study, ORD was applied successfully to follow the degree of polycondensation of l-(+)-lactic acid toward the formation of poly(lactic acid) oligomers (PLAO) and high molecular weight poly(l-lactic acid) (PLLA) in a simple esterification reaction equipment. PLLA is a biodegradable polymer obtainable from renewable raw materials. The racemization of the intrinsically isotactic PLLA through thermal treatment can be easily followed through the use of ORD spectroscopy. Organic or molecular electronics is a hot topic dealing with the combination of π-conjugated organic compounds and polymers with specific properties (e.g., chirality) which can be exploited to construct optoelectronic devices, such as organic light-emitting diodes (OLEDs), organic photovoltaic (OPV) high efficiency cells, switchable chirality devices, organic field-effect transistors (OFETs), and so on. ORD spectroscopy was applied to study either the gigantic optical rotation of PLLA films, as well as to detect successfully the excitonic coupling, occurring in thin solid PLLA green film loaded with a combination of two dyes: SY96 (a pyrazolone dye) and PB16 (the metal-free phthalocyanine pigment). The latter compound PLLA loaded with SY96 and PB16 shows a really gigantic optical activity in addition to typical ORD signal due to exciton coupling and may be considered as a simple and easily accessible model composite of a chiral polymer matrix combined with π-conjugated dyes for molecular electronics studies. Full article

(This article belongs to the Special Issue Molecular Nano-Architectures: Chemistry and Physics)

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