Wu Jun-Yong, Zhang Jing-Chang, Wang Zhao-Xu, Cao Wei-Liang
Institute of Modern Catalysis, Beijing University of Chemical Technology, State Key Laboratory of Chemical Resource Engineering, Beijing 100029, China.
J Chem Phys. 2007 Nov 7;127(17):175102. doi: 10.1063/1.2755677.
The nature of interactions of furan with various hydrides (Y) (Y=HF,HCl,H2O,H2S,NH3,PH3) is investigated using ab initio calculations. The contribution of attractive (electrostatic, inductive, and dispersive) and repulsive (exchange) components to the interactions energy is analyzed. HF, H2O, and NH3 favor sigma o-type H bonding, while HCl, H2S, and PH3 favor pi-type H bonding. Interaction energy decomposition reveals that sigma o-type complexes interactions are predominantly electrostatic in nature, while the dispersion and electrostatic interactions dominate the pi-type complexes.
