Hydrogen-bond interaction in 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia: a theoretical study.

Ab initio and density-functional theory electronic structure calculations have been performed for the 1:1 complexes of tetrahydrofuran with water, hydrogen fluoride, and ammonia. Upon hydrogen bonding with H2O and HF, the structure of tetrahydrofuran (THF) remains relatively unchanged with the exception of THF sites involved in hydrogen-bonding interaction. But the similar findings are not true, upon hydrogen bonded with NH3, where the C2 symmetry of THF changed. The hydrogen-bonding strength for the 1:1 complexes of THF with water, HF, and NH3 is found to be in the order HF>H2O>NH3, which is well characterized by the order in bond angles O2H15F14, O2H16O14, and O2H15N14 closer to linearity, respectively, and the redshifted of stretching frequencies of upsilon(FH), upsilon(OH), and upsilon(NH), respectively. This work is an attempt to provide important predictions and to aid in future experimental and theoretical studies towards the understanding of such hydrogen-bonded van der Waals systems.