title: Mutual influence between anion-π and pnicogen bond interactions: the enhancement of P⋯N and P⋯O interactions by an anion-π bond.
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.
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran. Electronic address: esrafili@maragheh.ac.ir.
authors.forename: Mehdi D
authors.initials: MD
authors.lastname: Esrafili
authors.affiliation: Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, Maragheh, Iran.
authors.forename: Fariba
authors.initials: F
authors.lastname: Mohammadian-Sabet
authors.affiliation: Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Solimannejad
mesh_terms: D000838:Anions / Q000737:chemistry*; D004583:Electrons; D058116:Lewis Acids / Q000737:chemistry*; D058115:Lewis Bases / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000838:Anions; D058116:Lewis Acids; D058115:Lewis Bases
keywords: Ab initio; Anion–π; Interplay; Pnicogen bond; QTAIM