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Molecules
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Computational Bond Analysis
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Computational Bond Analysis

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

Deadline for manuscript submissions: closed (31 July 2023) | Viewed by 3951

Special Issue Editors

Dr. Girolamo Casella

E-Mail Website
Guest Editor
Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università degli Studi di Palermo, Palermo, Italy
Interests: DFT computational methods; spectroscopy; bond analysis; chemical kinetics; inorganic complexes
Special Issues, Collections and Topics in MDPI journals
Dr. Silvia Carlotto

E-Mail Website
Guest Editor
Department of Chemical Sciences (DiSC), University of Padova, Via F. Marzolo 1, 35131 Padova, Italy
Interests: chemical modelling
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Interaction between atoms (i.e., chemical bond) is one of the basic concepts of chemistry. Despite its importance, at present we do not have a definitive and shared definition on what a chemical bond is/should be. Even if a chemical bond is not an observable, chemists often have built up heuristic models to describe chemical bonds from several points of view, according to the “exigence” of properties to elucidate. In this context, the computational chemistry offers a suitable support on the topic by using different bond descriptors (e.g., NBO, QTAIM, EDA, VB, and charge displacement, to name a few).

Molecules is pleased to announce a Special Issue focused on “Computational Bond Analysis”. The Issue will cover all theoretical works aiming to elucidate the bond properties and rationalize the behavior of inorganic and organometallic systems on them.

It is a pleasure to invite you to submit a manuscript to this Special Issue. Regular articles, communications, as well as reviews are all welcome.

Dr. Girolamo Casella
Dr. Silvia Carlotto
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 bond
  • computational chemistry
  • bond descriptors
  • NBO, QTAIM, EDA, VB, and charge displacement

Published Papers (3 papers)

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Research

13 pages, 2092 KiB  
Article
Charge-Shift Bonding Propensity in Halogen-Bonded BXY (B Is a Small Lewis Base H2O or NH3; X and Y Are Halogen Atoms) Complexes: An NBO/NRT/AIM Investigation
by Junjie Song, Mengyang Wang, Xiaocheng Xu, Qinghao Shao, Ying Zhao, Guiqiu Zhang and Nan Sun
Molecules 2023, 28(17), 6212; https://doi.org/10.3390/molecules28176212 - 24 Aug 2023
Viewed by 787
Abstract
Charge-shift (CS) bonding is a new bonding paradigm in the field of chemical bonds. Our recent study has revealed that certain Cu/Ag/Au-bonds display both CS bonding and ω-bonding characters. In this investigation, we extend our study to halogen bonding. Our focus is on [...] Read more.
Charge-shift (CS) bonding is a new bonding paradigm in the field of chemical bonds. Our recent study has revealed that certain Cu/Ag/Au-bonds display both CS bonding and ω-bonding characters. In this investigation, we extend our study to halogen bonding. Our focus is on scrutinizing the CS bonding in halogen-bonded BXY (B is a small Lewis base H2O or NH3; X and Y are halogen atoms) complexes by using natural bond orbital (NBO) analysis, natural resonance theory (NRT), and atoms in molecules (AIM) methods. The primary objective is to establish a connection between halogen bonding (B–X) in BXY and CS bonding in free XY (di-halogens). The calculations indicate that the studied BXY can be classified into two types. One type with a weak halogen bond shows closed-shell interaction. The other type with a stronger B–X interaction exhibits both CS bonding and ω-bonding characters (as seen in NH3ClF, NH3BrF, and NH3IF). Another interesting finding is a novel propensity that the CS bonding in free XY tends to carry over the halogen bonding in BXY, and the same propensity is found in Cu/Ag/Au ω-bonded species. The present study may offer an approach to probe CS bonding in many more 3c/4e ω-bonded molecules. Full article
(This article belongs to the Special Issue Computational Bond Analysis)
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18 pages, 9907 KiB  
Article
Radical Pairing Interactions and Donor–Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes
by Wei Wang, Wei Wu and Peifeng Su
Molecules 2023, 28(5), 2057; https://doi.org/10.3390/molecules28052057 - 22 Feb 2023
Viewed by 1241
Abstract
Understanding molecular interactions in mechanically interlocked molecules (MIMs) is challenging because they can be either donor–acceptor interactions or radical pairing interactions, depending on the charge states and multiplicities in the different components of the MIMs. In this work, for the first time, the [...] Read more.
Understanding molecular interactions in mechanically interlocked molecules (MIMs) is challenging because they can be either donor–acceptor interactions or radical pairing interactions, depending on the charge states and multiplicities in the different components of the MIMs. In this work, for the first time, the interactions between cyclobis(paraquat-p-phenylene) (abbreviated as CBPQTn+ (n = 0–4)) and a series of recognition units (RUs) were investigated using the energy decomposition analysis approach (EDA). These RUs include bipyridinium radical cation (BIPY•+), naphthalene-1,8:4,5-bis(dicarboximide) radical anion (NDI•−), their oxidized states (BIPY2+ and NDI), neutral electron-rich tetrathiafulvalene (TTF) and neutral bis-dithiazolyl radical (BTA•). The results of generalized Kohn–Sham energy decomposition analysis (GKS-EDA) reveal that for the CBPQTn+···RU interactions, correlation/dispersion terms always have large contributions, while electrostatic and desolvation terms are sensitive to the variation in charge states in CBPQTn+ and RU. For all the CBPQTn+···RU interactions, desolvation terms always tend to overcome the repulsive electrostatic interactions between the CBPQT cation and RU cation. Electrostatic interaction is important when RU has the negative charge. Moreover, the different physical origins of donor–acceptor interactions and radical pairing interactions are compared and discussed. Compared to donor–acceptor interactions, in radical pairing interactions, the polarization term is always small, while the correlation/dispersion term is important. With regard to donor–acceptor interactions, in some cases, polarization terms could be quite large due to the electron transfer between the CBPQT ring and RU, which responds to the large geometrical relaxation of the whole systems. Full article
(This article belongs to the Special Issue Computational Bond Analysis)
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16 pages, 2322 KiB  
Article
Can We Merge the Weak and Strong Tetrel Bonds? Electronic Features of Tetrahedral Molecules Interacted with Halide Anions
by Ekaterina V. Bartashevich, Svetlana E. Mukhitdinova, Iliya V. Klyuev and Vladimir G. Tsirelson
Molecules 2022, 27(17), 5411; https://doi.org/10.3390/molecules27175411 - 24 Aug 2022
Cited by 5 | Viewed by 1311
Abstract
Using the orbital-free quantum crystallography approach, we have disclosed the quantitative trends in electronic features for bonds of different strengths formed by tetrel (Tt) atoms in stable molecular complexes consisting of electrically neutral tetrahedral molecules and halide anions. We have revealed the role [...] Read more.
Using the orbital-free quantum crystallography approach, we have disclosed the quantitative trends in electronic features for bonds of different strengths formed by tetrel (Tt) atoms in stable molecular complexes consisting of electrically neutral tetrahedral molecules and halide anions. We have revealed the role of the electrostatic and exchange-correlation components of the total one-electron static potential that are determined by the equilibrium atomic structure and by kinetic Pauli potential, which reflects the spin-dependent electron motion features of the weak and strong bonds. The gap between the extreme positions in the electrostatic and total static potentials along the line linking the Tt atom and halide anion is wide for weak bonds and narrow for strong ones. It is in very good agreement with the number of minima in the Pauli potential between the bounded atoms. This gap exponentially correlates with the exchange-correlation potential in various series with a fixed nucleophilic fragment. A criterion for categorizing the noncovalent tetrel bonds (TtB) based on the potential features is suggested. Full article
(This article belongs to the Special Issue Computational Bond Analysis)
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