title: Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I).
abstract: It is well-established that many covalently-bonded atoms of Groups IV-VII have directionally-specific regions of positive electrostatic potential (σ-holes) through which they can interact with negative sites. In the case of Group VII, this is called "halogen bonding." We have studied two series of molecules: the F3MX and, for comparison, the H3MX (M = C, Si and Ge; X = F, Cl, Br and I). Our objective was to determine how the interplay between M and X in each molecule affects the σ-holes of both, and consequently their interactions with the nitrogen lone pair of HCN. We find that the relative electronegativities of M and X are not sufficient to explain their effects upon each other's σ-holes; consideration of charge capacity/polarizability (and perhaps other factors) also appears to be necessary. However the results do support the description of normal σ-hole interactions as being largely electrostatically-driven.
authors.affiliation: Computational Chemistry Group, Department of Chemistry, University of Mauritius, Reduit, Mauritius.
authors.forename: Ashwini
authors.initials: A
authors.lastname: Bundhun
authors.forename: Ponnadurai
authors.initials: P
authors.lastname: Ramasami
authors.forename: Jane S
authors.initials: JS
authors.lastname: Murray
authors.forename: Peter
authors.initials: P
authors.lastname: Politzer
mesh_terms: D002244:Carbon / Q000737:chemistry*; D003198:Computer Simulation; D005857:Germanium / Q000737:chemistry; D006219:Halogens / Q000737:chemistry*; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D012825:Silicon / Q000737:chemistry*; D055672:Static Electricity
chemical_list: D006219:Halogens; D005857:Germanium; D002244:Carbon; D009584:Nitrogen; D012825:Silicon