화학공학소재연구정보센터
Chemical Physics Letters, Vol.710, 113-117, 2018
Is sigma-hole an electronic exchange channel in YX center dot center dot center dot CO interactions?
A theoretical study of linear YX center dot center dot center dot CO complexes (in which YX are diatomic interhalogens or hydrogen halide) has been performed to high-level quantum chemical calculations. Calculations show that at the equilibrium geometry, the stabilizing effect that arises from the Pauli exclusion principle is more important than the electrostatic interactions. In addition, the stabilizing terms of the LMOEDA scheme increase with the sigma-hole magnitude, being the exchange term the most affected one, followed by electrostatics, polarization and dispersion components. The PAEM function measured on the X center dot center dot center dot C interatomic interaction line gives a measure of the covalence of these interactions.