Study on the nature of interaction of furan with various hydrides.
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.
Wu
Jun-Yong
JY
Institute of Modern Catalysis, Beijing University of Chemical Technology, State Key Laboratory of Chemical Resource Engineering, Beijing 100029, China.
Zhang
Jing-Chang
JC
Wang
Zhao-Xu
ZX
Cao
Wei-Liang
WL