An ab initio study on competition between pnicogen and chalcogen bond interactions in binary XHS:PH2X complexes (X = F, Cl, CCH, COH, CH3, OH, OCH3 and NH2). (17th June 2016)

• Record Type: Journal Article
• Authors: Esrafili, Mehdi D.; Akhgarpour, Hossein
• Is Part Of: Molecular physics. Volume 114:Number 12(2016)
• Page Start: 1847
• Page End: 1855
• Publication Date: 2016-06-17
• Subjects: σ-hole -- chalcogen bond -- pnicogen bond -- electrostatic potential; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1158421
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: Chalcogen and pnicogen bond interactions are studied in the binary XHS:PH2 X complexes (X = F, Cl, CCH, COH, CH3, OH, OCH3 and NH2 ) using quantum chemical calculations. These interactions can be explained in terms of electrostatic effects, considering the chalcogen or pnicogen as a Lewis acid due to the presence of an σ-hole. Almost a perfect linear relationship is found between the interaction energies and the magnitudes of the product of most positive and negative electrostatic potentials. This reveals that both the negative and positive regions of the interacting atoms can be used to predict the strength of the eventual interaction. The nature of chalcogen and pnicogen bond interactions is unveiled by means of the atoms in molecules and electron localisation function analyses. Abstract :