4.4 Article Proceedings Paper

Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation

期刊

JOURNAL OF MOLECULAR MODELING
卷 24, 期 9, 页码 -

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SPRINGER
DOI: 10.1007/s00894-018-3796-3

关键词

Non-covalent interactions; Ternary complexes; Coronene; DFT; SAPT; QTAIM

资金

  1. Department of Science and Technology (DST), India [EMR/2015/000447]

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The structure and stability of various ternary complexes in which an extended aromatic system such as coronene interacts with ions/atoms/molecules on opposite faces of the pi-electron cloud were investigated using ab initio calculations. By characterizing the nature of the intermolecular interactions using an energy decomposition analysis, it was shown that there is an interplay between various types of interactions and that there are co-operativity effects, particularly when different types of interactions coexist in the same system.

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