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Advances in Chemical Bond and Bonding
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Advances in Chemical Bond and Bonding

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 2022) | Viewed by 19956

Special Issue Editor

Dr. Mihai V. Putz

E-Mail Website
Collection 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
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Chemical Bonding is in the core of Chemistry. It actually defines Chemistry as an autonomous science, with a certain objective to study, understand, and develop; it also opens inter-, multi-, and trans-disciplinary junctions with other mathematical (including informatics), natural (physical and quantum) sciences, and with life (bio, eco, medical, pharma) sciences alike. Nevertheless, the fundamental research on unifying the chemical bonds recognized parallels on a different (and non-reductive) level the Great Unification of Forces in Nature as physics advocates; in this line, a foreseen Physicochemical Grand Unification of Forces would equally be a worthy project for humankind increasing knowledge of existence and betterment of life and of its expanding (given the universal nuclei-synthesis or nuclei-genesis, for instance, in cosmology). On the other side of chemical bond applications, various exotic chemical situations have been reported, such as sextupole bonds, nano- and bio-molecules, and carbon-based aggregates that need both conceptual and computational explanations and experimental analysis. The increased need for molecular design for assessing biotargets through pharmacophores, the practical demands of predictions of acute toxicity of medicines, and environmental waste compounds, all these actual realities of Chemistry, in both its principles and applications, deserve a special forum.

In this generous yet challenging context of the reality and manifesting reality of chemical bonding, the dedicated Topical Collection on “Advances in Chemical Bond and Bonding” in an open-access molecular-oriented science forum is both an academic, scholarly, and ultimately a social (including knowledge and economic growth by innovation) contribution to the present for future generations of materials and compounds, while having understood and controlled the chemical bond and interactions in nano- to maco-environments.

We kindly invite you to contribute papers, expanding on these and allied concepts, for a scientific understanding and control of chemical bonds for a better life and a sustainable environment in the 21st century.

Prof. Dr. Mihai V. Putz
Collection Editor

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • atoms-in-molecules and chemical epistemology
  • bio-chemical and ligand-receptor interaction
  • carbon structures and bonding
  • chemical bonding and nanochemistry
  • chemical graph theory and chemical topology
  • electronegativity and chemical reactivity
  • computational and quantum chemistry
  • crystallography and solid-state chemistry
  • sustainable materials

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Related Special Issue

Published Papers (8 papers)

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Research

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20 pages, 9549 KiB  
Article
Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations
by Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj and Damir A. Safin
Int. J. Mol. Sci. 2021, 22(10), 5337; https://doi.org/10.3390/ijms22105337 - 19 May 2021
Cited by 10 | Viewed by 2917 | Correction
Abstract
In this work, we report solvent-induced complexation properties of a new N2S2 tetradentate bis-thiosemicarbazone ligand (H2LI), prepared by the condensation of 4-phenylthiosemicarbazide with bis-aldehyde, namely 2,2’-(ethane-1,2-diylbis(oxy)dibenzaldehyde, towards nickel(II). Using ethanol as a reaction medium allowed [...] Read more.
In this work, we report solvent-induced complexation properties of a new N2S2 tetradentate bis-thiosemicarbazone ligand (H2LI), prepared by the condensation of 4-phenylthiosemicarbazide with bis-aldehyde, namely 2,2’-(ethane-1,2-diylbis(oxy)dibenzaldehyde, towards nickel(II). Using ethanol as a reaction medium allowed the isolation of a discrete mononuclear homoleptic complex [NiLI] (1), for which its crystal structure contains three independent molecules, namely 1-I, 1-II, and 1-III, in the asymmetric unit. The doubly deprotonated ligand LI in the structure of 1 is coordinated in a cis-manner through the azomethine nitrogen atoms and the thiocarbonyl sulfur atoms. The coordination geometry around metal centers in all the three crystallographically independent molecules of 1 is best described as the seesaw structure. Interestingly, using methanol as a reaction medium in the same synthesis allowed for the isolation of a discrete mononuclear homoleptic complex [Ni(LII)2] (2), where LII is a monodeprotonated ligand 2-(2-(2-(2-(dimethoxymethyl)phenoxy)ethoxy)benzylidene)-N-phenylhydrazine-1-carbothioamide (HLII). The ligand LII was formed in situ from the reaction of LI with methanol upon coordination to the metal center under synthetic conditions. In the structure of 2, two ligands LII are coordinated in a trans-manner through the azomethine nitrogen atom and the thiocarbonyl sulfur atom, also yielding a seesaw coordination geometry around the metal center. The charge and energy decomposition scheme ETS-NOCV allows for the conclusion that both structures are stabilized by a bunch of London dispersion-driven intermolecular interactions, including predominantly N–H∙∙∙S and N–H∙∙∙O hydrogen bonds in 1 and 2, respectively; they are further augmented by less typical C–H∙∙∙X (where X = S, N, O, π), CH∙∙∙HC, π∙∙∙π stacking and the most striking, attractive long-range intermolecular C–H∙∙∙Ni preagostic interactions. The latter are found to be determined by both stabilizing Coulomb forces and an exchange-correlation contribution as revealed by the IQA energy decomposition scheme. Interestingly, the analogous long-range C–H∙∙∙S interactions are characterized by a repulsive Coulomb contribution and the prevailing attractive exchange-correlation constituent. The electron density of the delocalized bonds (EDDB) method shows that the nickel(II) atom shares only ~0.8|e| due to the σ-conjugation with the adjacent in-plane atoms, demonstrating a very weak σ-metalloaromatic character. Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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14 pages, 4951 KiB  
Article
RETRACTED: Contact/Release Coordinated Antibacterial Cotton Fabrics Coated with N-Halamine and Cationic Antibacterial Agent for Durable Bacteria-Killing Application
by Hua Han, Chang Liu, Jie Zhu, Fa-Xue Li, Xue-Li Wang, Jian-Yong Yu, Xiao-Hong Qin and De-Qun Wu
Int. J. Mol. Sci. 2020, 21(18), 6531; https://doi.org/10.3390/ijms21186531 - 7 Sep 2020
Cited by 7 | Viewed by 4540 | Retraction
Abstract
Coating a cationic antibacterial layer on the surface of cotton fabric is an effective strategy to provide it with excellent antibacterial properties and to protect humans from bacterial cross-infection. However, washing with anionic detergent will inactivate the cationic antibacterial coating. Although this problem [...] Read more.
Coating a cationic antibacterial layer on the surface of cotton fabric is an effective strategy to provide it with excellent antibacterial properties and to protect humans from bacterial cross-infection. However, washing with anionic detergent will inactivate the cationic antibacterial coating. Although this problem can be solved by increasing the amount of cationic antibacterial coating, excessive cationic antibacterial coating reduces the drapability of cotton fabric and affects the comfort of wearing it. In this study, a coordinated antibacterial coating strategy based on quaternary ammonium salt and a halogenated amine compound was designed. The results show that the antibacterial effect of the modified cotton fabric was significantly improved. In addition, after mechanically washing the fabric 50 times in the presence of anionic detergent, the antibacterial effect against Staphylococcus aureus and Escherichia coli was still more than 95%. Furthermore, the softness of the obtained cotton fabric showed little change compared with the untreated cotton fabric. This easy-to-implement and cost-effective approach, combined with the cationic contact and the release effect of antibacterial agents, can endow cotton textiles with durable antibacterial properties and excellent wearability. Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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15 pages, 1052 KiB  
Article
Fock-Space Coupled Cluster Theory: Systematic Study of Partial Fourth Order Triples Schemes for Ionization Potential and Comparison with Bondonic Formalism
by Suhita Basumallick, Sourav Pal and Mihai V. Putz
Int. J. Mol. Sci. 2020, 21(17), 6199; https://doi.org/10.3390/ijms21176199 - 27 Aug 2020
Cited by 7 | Viewed by 2280
Abstract
In this paper, we have made a systematic study of partial fourth order perturbative schemes due to triples to compute the ionization potential within Fock-space multi-reference coupled-cluster theory. In particular, we have obtained computationally less expensive correlation schemes due to fourth order triples. [...] Read more.
In this paper, we have made a systematic study of partial fourth order perturbative schemes due to triples to compute the ionization potential within Fock-space multi-reference coupled-cluster theory. In particular, we have obtained computationally less expensive correlation schemes due to fourth order triples. Prototype examples have been considered to explore the efficacy of the approximate methods mentioned, while the bondonic formalism supporting the bonding phenomenology is also respectively for the first time here advanced. Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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10 pages, 2686 KiB  
Article
Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals
by Ana Maria Toader, Maria Cristina Buta, Dan Maftei, Mihai V. Putz and Fanica Cimpoesu
Int. J. Mol. Sci. 2019, 20(23), 5943; https://doi.org/10.3390/ijms20235943 - 26 Nov 2019
Cited by 4 | Viewed by 2669
Abstract
Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of [...] Read more.
Deriving a practical formula for the atomic body with generalized shell occupations, we perform a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry. Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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Review

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40 pages, 13491 KiB  
Review
Stable and Unstable Concentration Oscillations Induced by Temperature Oscillations on Reversible Nonequilibrium Chemical Reactions of Helicene Oligomers
by Sheng Zhang, Ming Bao, Mieko Arisawa and Masahiko Yamaguchi
Int. J. Mol. Sci. 2023, 24(1), 693; https://doi.org/10.3390/ijms24010693 - 30 Dec 2022
Cited by 3 | Viewed by 1884
Abstract
Temperature oscillations can affect behaviors of living things. In this article, we describe the effect of triangle temperature oscillations on reversible nonequilibrium chemical reactions detected as concentration oscillations. When amplification through self-catalytic reactions is involved in the chemical reactions, concentration oscillations exhibit diverse [...] Read more.
Temperature oscillations can affect behaviors of living things. In this article, we describe the effect of triangle temperature oscillations on reversible nonequilibrium chemical reactions detected as concentration oscillations. When amplification through self-catalytic reactions is involved in the chemical reactions, concentration oscillations exhibit diverse nonequilibrium phenomena, which include equilibrium intersecting, equilibrium noncontact, and equilibrium sliding. Both stable and unstable concentration oscillations occur, during which repeated cycles provide the same and different concentration oscillations, respectively. Concentration oscillations are classified according to their waveforms in concentration/time profiles, the shapes of hysteresis curves in concentration/temperature profiles, the nature of self-catalytic reactions, and their relationships with equilibrium. An unstable concentration oscillation may be transformed into a stable concentration oscillation, which is described on the basis of the classifications. Experimental examples are shown using reversible association and dissociation reactions of helicene oligomers. Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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Other

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1 pages, 182 KiB  
Correction
Correction: Mahmoudi et al. Solvent-Induced Formation of Novel Ni(II) Complexes Derived from Bis-Thiosemicarbazone Ligand: An Insight from Experimental and Theoretical Investigations. Int. J. Mol. Sci. 2021, 22, 5337
by Ghodrat Mahmoudi, Maria G. Babashkina, Waldemar Maniukiewicz, Farhad Akbari Afkhami, Bharath Babu Nunna, Fedor I. Zubkov, Aleksandra L. Ptaszek, Dariusz W. Szczepanik, Mariusz P. Mitoraj and Damir A. Safin
Int. J. Mol. Sci. 2022, 23(21), 13410; https://doi.org/10.3390/ijms232113410 - 2 Nov 2022
Viewed by 1142
Abstract
We received a complaint from the Université Catholique de Louvain [...] Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
1 pages, 177 KiB  
Correction
Correction: Sharov et al. Computational Analysis of Molnupiravir. Int. J. Mol. Sci. 2022, 23, 1508
by Artem V. Sharov, Tatyana M. Burkhanova, Tugba Taskın Tok, Maria G. Babashkina and Damir A. Safin
Int. J. Mol. Sci. 2022, 23(21), 13026; https://doi.org/10.3390/ijms232113026 - 27 Oct 2022
Cited by 6 | Viewed by 1164
Abstract
We received a complaint from the Université Catholique de Louvain [...] Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
1 pages, 156 KiB  
Retraction
RETRACTED: Han et al. Contact/Release Coordinated Antibacterial Cotton Fabrics Coated with N-Halamine and Cationic Antibacterial Agent for Durable Bacteria-Killing Application. Int. J. Mol. Sci. 2020, 21, 6531
by International Journal of Molecular Sciences Editorial Office
Int. J. Mol. Sci. 2020, 21(24), 9489; https://doi.org/10.3390/ijms21249489 - 14 Dec 2020
Viewed by 1915
Abstract
We have been made aware that a number of figures in the paper cited above [...] Full article
(This article belongs to the Special Issue Advances in Chemical Bond and Bonding)
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