Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F14%3A00073654" target="_blank" >RIV/00216224:14310/14:00073654 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1002/chem.201402177" target="_blank" >http://dx.doi.org/10.1002/chem.201402177</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/chem.201402177" target="_blank" >10.1002/chem.201402177</a>

Result language

angličtina

Original language name

Toward a consistent interpretation of the QTAIM: Tortuous link between chemical bonds, interactions and bond/line paths

Original language description

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 very frequent. In this contribution the chemical relevance of the bond path as oneof the key topological entities emerging from the QTAIM?s topological analysis of the one-electron density is reconsidered. The role of nuclear vibrations on the topological analysis is investigated demonstrating that the bond paths are not indicators of chemical bonds. Also, it is argued that the detection of the bond paths is not necessary for the ?interaction? to be present between two atoms in a molecule. The conceptual disentanglement of chemical bonds/interactions from the bonds paths, which arealternatively termed ?line paths? in this contribution, dismisses many superficial inconsistencies.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year

2014

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Chemistry - A European Journal

ISSN

0947-6539

e-ISSN

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Volume of the periodical

20

Issue of the periodical within the volume

32

Country of publishing house

DE - GERMANY

Number of pages

13

Pages from-to

10140-10152

UT code for WoS article

000340257000040

EID of the result in the Scopus database

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