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Tetrel Interactions from an Interacting Quantum Atoms Perspective

Departamento de Química Física y Analítica, Julián Clavería, 6, Facultad de Química, Universidad de Oviedo, 33006 Oviedo, Spain
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Molecules 2019, 24(12), 2204; https://doi.org/10.3390/molecules24122204
Received: 17 May 2019 / Revised: 5 June 2019 / Accepted: 7 June 2019 / Published: 12 June 2019
(This article belongs to the Special Issue Tetrel Bonds)
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Abstract

Tetrel bonds, the purportedly non-covalent interaction between a molecule that contains an atom of group 14 and an anion or (more generally) an atom or molecule with lone electron pairs, are under intense scrutiny. In this work, we perform an interacting quantum atoms (IQA) analysis of several simple complexes formed between an electrophilic fragment (A) (CH3F, CH4, CO2, CS2, SiO2, SiH3F, SiH4, GeH3F, GeO2, and GeH4) and an electron-pair-rich system (B) (NCH, NCO-, OCN-, F-, Br-, CN-, CO, CS, Kr, NC-, NH3, OC, OH2, SH-, and N3-) at the aug-cc-pvtz coupled cluster singles and doubles (CCSD) level of calculation. The binding energy ( E bind AB ) is separated into intrafragment and inter-fragment components, and the latter in turn split into classical and covalent contributions. It is shown that the three terms are important in determining E bind AB , with absolute values that increase in passing from electrophilic fragments containing C, Ge, and Si. The degree of covalency between A and B is measured through the real space bond order known as the delocalization index ( δ AB ). Finally, a good linear correlation is found between δ AB and E xc AB , the exchange correlation (xc) or covalent contribution to E bind AB . View Full-Text
Keywords: energy partition; interacting quantum atoms; quantum theory of atoms in molecules; delocalization index; covalent interaction; self-energy energy partition; interacting quantum atoms; quantum theory of atoms in molecules; delocalization index; covalent interaction; self-energy
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Casals-Sainz, J.L.; Castro, A.C.; Francisco, E.; Pendás, Á.M. Tetrel Interactions from an Interacting Quantum Atoms Perspective. Molecules 2019, 24, 2204.

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