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