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 in:Journal of molecular modeling 2018-06, Vol.24 (6), p.142-9, Article 142
Main Authors: Wick, Christian R., Clark, Timothy
Format: Article
Language:English
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
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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
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-018-3684-x