Recognition in the domain of molecular chirality: from noncovalent interactions to separation of enantiomers
P Peluso, B Chankvetadze - Chemical Reviews, 2022 - ACS Publications
It is not a coincidence that both chirality and noncovalent interactions are ubiquitous in
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …
nature and synthetic molecular systems. Noncovalent interactivity between chiral molecules …
Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives
F Weinhold - Journal of computational chemistry, 2012 - Wiley Online Library
We sketch the basic principles of natural bond orbital (NBO) theory, including critical
discussion of its relationship to alternative bonding concepts and selected illustrations of its …
discussion of its relationship to alternative bonding concepts and selected illustrations of its …
Tetrel bond–σ-hole bond as a preliminary stage of the SN 2 reaction
SJ Grabowski - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
MP2/aug-cc-pVTZ calculations were carried out on complexes of ZH4, ZFH3 and ZF4 (Z= C,
Si and Ge) molecules with HCN, LiCN and Cl− species acting as Lewis bases through …
Si and Ge) molecules with HCN, LiCN and Cl− species acting as Lewis bases through …
Bond paths are not chemical bonds
RFW Bader - The Journal of Physical Chemistry A, 2009 - ACS Publications
This account takes to task papers that criticize the definition of a bond path as a criterion for
the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is …
the bonding between the atoms it links by mistakenly identifying it with a chemical bond. It is …
Overcoming lability of extremely long alkane carbon–carbon bonds through dispersion forces
Steric effects in chemistry are a consequence of the space required to accommodate the
atoms and groups within a molecule, and are often thought to be dominated by repulsive …
atoms and groups within a molecule, and are often thought to be dominated by repulsive …
Revealing non-covalent interactions in solids: NCI plots revisited
A Otero-De-La-Roza, ER Johnson… - Physical Chemistry …, 2012 - pubs.rsc.org
In this article, the NCI method [Johnson et al., J. Am. Chem. Soc., 2010, 132, 6498] for
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …
plotting and analysing non-covalent interactions (NCI) is extended to periodic (solid-state) …
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
T Clark, JS Murray, P Politzer - Physical Chemistry Chemical Physics, 2018 - pubs.rsc.org
Since quantum mechanical calculations do not typically lend themselves to chemical
interpretation, analyses of bonding interactions depend largely upon models (the octet rule …
interpretation, analyses of bonding interactions depend largely upon models (the octet rule …
[HTML][HTML] The borderless world of chemical bonding across the van der Waals crust and the valence region
J Echeverría, S Alvarez - Chemical Science, 2023 - pubs.rsc.org
The definition of the van der Waals crust as the spherical section between the atomic radius
and the van der Waals radius of an element is discussed and a survey of the application of …
and the van der Waals radius of an element is discussed and a survey of the application of …
Toward a consistent interpretation of the QTAIM: tortuous link between chemical bonds, interactions, and bond/line paths
C Foroutan‐Nejad, S Shahbazian… - Chemistry–A European …, 2014 - Wiley Online Library
Currently, bonding analysis of molecules based on the Quantum Theory of Atoms in
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
Molecules (QTAIM) is popular; however,“misinterpretations” of the QTAIM analysis are also …
A guided tour through modern charge density analysis
A concise summary is provided on the basic aspects of charge density (CD) analysis and an
overview of the charge density research and developments over the last 10 years. A glimpse …
overview of the charge density research and developments over the last 10 years. A glimpse …