On bond-critical points in QTAIM and weak interactions

Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf relationship, which defines the numbers of critical points of different types in a scalar field. BCPs can be induced by a polarizin...

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Bibliographic Details
Published inJournal of molecular modeling Vol. 24; no. 6; pp. 142 - 9
Main Authors Wick, Christian R., Clark, Timothy
Format Journal Article
LanguageEnglish
Published Berlin/Heidelberg Springer Berlin Heidelberg 01.06.2018
Springer Nature B.V
Subjects
Characterization and Evaluation of Materials
Chemical bonds
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
MIB 2017 (Modeling Interactions in Biomolecules VIII)
Molecular chains
Molecular Medicine
Organic chemistry
Original Paper
Quantum theory
Theoretical and Computational Chemistry
Bond critical points
QTAIM
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Summary:Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf relationship, which defines the numbers of critical points of different types in a scalar field. BCPs can be induced by a polarizing field or by addition of a single non-bonded atom to a molecule. BCPs and their associated bond paths are therefore suggested not to be a suitable means of identifying chemical bonds, or even attractive intermolecular interactions. Graphical abstract Bond-critical points in QTAIM and weak interactionsᅟ
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ISSN:1610-2940
0948-5023
0948-5023
DOI:10.1007/s00894-018-3684-x