title: Cooperative and diminutive effects of pnicogen bonds and cation-π interactions.
abstract: The interplay between pnicogen bonds and cation-π interactions has been investigated at the MP2/aug-cc-pVDZ level. Interesting cooperative and diminutive effects are observed when pnicogen bonds and cation-π interactions coexist in the same complex. These effects have been analyzed in terms of the structural, energetic, and charge-transfer properties of the complexes. The variations in electron density at critical points of the intermolecular bond have been used to analyze bond strengthening or weakening. The nature of the interactions and the mechanisms of cooperative and diminutive effects have been studied by means of symmetry-adapted perturbation theory and molecular electrostatic potentials.
authors.affiliation: Laboratory of Theoretical and Computational Chemistry and School of Chemistry and Chemical Engineering, Yantai University, Yantai 264005 (P.R. China), Fax: (+86) 535-6902063.
authors.forename: Qingzhong
authors.initials: Q
authors.lastname: Li
authors.forename: Hongying
authors.initials: H
authors.lastname: Zhuo
authors.forename: Xin
authors.initials: X
authors.lastname: Yang
authors.forename: Jianbo
authors.initials: J
authors.lastname: Cheng
authors.forename: Wenzuo
authors.initials: W
authors.lastname: Li
authors.forename: Robert E
authors.initials: RE
authors.lastname: Loffredo
mesh_terms: D002412:Cations / Q000737:chemistry; D058116:Lewis Acids / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D002412:Cations; D058116:Lewis Acids
keywords: ab initio calculations; cations; cooperative effects; noncovalent interactions; pnicogen bonds