Affiliation:
1. Advanced Computational Chemistry Centre Department of Chemistry Cotton University Panbazar Guwahati Assam 781001 India
Abstract
AbstractFormation of a genuine chemical bond between two similarly charged fragments is beyond expectation. Any such interaction generally lies in the realm of non‐covalent interaction. Herein, formation of a strong dative covalent bond between two anionic fragments is reported for the first time. Calculation using ab initio coupled cluster theory reveals the formation of an unprecedented strong H3Be−←X−(X−=CH3−, CN−, OH−, F−) dative covalent bond. The calculated bond dissociation energies in polar solvents are significant, which indicates the possibility of their experimental realization.
Subject
Physical and Theoretical Chemistry,Atomic and Molecular Physics, and Optics