Are Various σ-Hole Bonds Steered by the Same Mechanisms?

Sławomir J Grabowski; W Andrzej Sokalski

doi:10.1002/cphc.201700224

Are Various σ-Hole Bonds Steered by the Same Mechanisms?

Chemphyschem. 2017 Jun 20;18(12):1569-1577. doi: 10.1002/cphc.201700224. Epub 2017 Apr 26.

Authors

Sławomir J Grabowski^{1

2}, W Andrzej Sokalski³

Affiliations

¹ Faculty of Chemistry, University of the Basque Country and Donostia, International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain.
² IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain.
³ Department of Chemistry K1/W1, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, 50-370, Wrocław, Poland.

PMID: 28346740
DOI: 10.1002/cphc.201700224

Abstract

Representative Lewis acid-Lewis base complexes linked by tetrel, pnicogen, chalcogen, and halogen bonds have been studied within the quantum theory of atoms in molecules (QTAIM) approach and the hybrid variation-perturbation theory (HVPT) to analyze possible relationships between these σ-hole dimers. Results obtained at the MP2/aug-cc-pVTZ level indicate numerous correlations similar to hydrogen-bonded systems.

Keywords: computational chemistry; electron transfer; hydrogen bond; quantum chemistry; sigma-hole bond.