Covalent and Non-covalent Noble Gas Bonding Interactions in XeFn Derivatives (n = 2–6): A Combined Theoretical and ICSD Analysis
Rosa M. Gomila, Antonio Frontera
Abstract
= 1). The Inorganic Crystal Structural Database (ICSD) strongly evidences the relevance of NgBs in the solid state structures of xenon derivatives. The ability of Xe compounds to participate in π,σ-hole interactions has been studied using different types of electron donors (Lewis bases and anions) using DFT calculations (PBE1PBE-D3/def2-TZVP) and the molecular electrostatic potential (MEP) surfaces.
Topics & Concepts
Covalent bondChemistryMaterials scienceComputational chemistryNanotechnologyOrganic chemistryInorganic Fluorides and Related CompoundsCrystallography and molecular interactionsCarbon dioxide utilization in catalysis