Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond

Mehdi D Esrafili; Fariba Mohammadian-Sabet; Mohammad Solimannejad

doi:10.1016/j.jmgm.2015.01.010

Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond

J Mol Graph Model. 2015 Apr:57:99-105. doi: 10.1016/j.jmgm.2015.01.010. Epub 2015 Feb 4.

Authors

Mehdi D Esrafili¹, Fariba Mohammadian-Sabet², Mohammad Solimannejad³

Affiliations

¹ Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.
² Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
³ Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran.

PMID: 25698102
DOI: 10.1016/j.jmgm.2015.01.010

Abstract

In this work, the interplay between anion-π and pnicogen bond interactions is investigated by ab initio calculations. Cooperative effects are observed in the studied complexes in which anion-π and pnicogen bond interactions coexist. These effects are analyzed in detail in terms of the energetic, geometric, charge-transfer and electron density properties of the complexes. The cooperative energy ranges from -1.8 to -4.1kcalmol(-1). The effect of an anion-π bond on a pnicogen bond is more pronounced than that of a pnicogen bond on an anion-π bond. The enhancing mechanism is analyzed in views with the charge-transfer, electrostatic potential and electron density analysis.

Keywords: Ab initio; Anion–π; Interplay; Pnicogen bond; QTAIM.

MeSH terms

Anions / chemistry*
Electrons*
Lewis Acids / chemistry*
Lewis Bases / chemistry*
Models, Molecular
Quantum Theory
Static Electricity
Thermodynamics

Substances

Anions
Lewis Acids
Lewis Bases