Affiliation:
1. Department of Applied Sciences, Gauhati University, Guwahati-781014, India
2. Department of Chemistry, Chaiduar College, Gohpur-784168, India
Abstract
Hydrogen bonding interaction in low molecular weight alcohols or lower alcohol (viz. methanol and
ethanol) with water molecule is quite common. But, due to the presence of bulky groups in higher
alcohols (viz. propanol, butanol and pentanol and their isomers) the hydrogen bonding interaction
between alcohol and water molecule is significantly different. In alcohol-water heterodimer complexes,
water plays an important role in the stability of such system, alcohol will be interacting with water
molecule either as proton donor or proton acceptor mode. Quantum mechanical method, fourth degree
Møller-Plesset (MP4) perturbation theory is an important tool for computing the interaction energy
between the alcohol-water complexes. The interaction energy (IE) and natural bond orbital (NBO)
calculations for some common aliphatic alcohol-water complexes (e.g. methanol, ethanol, propanol,
butanol and pentanol) and their isomers were computed by using MP4 method.
Publisher
Asian Journal of Chemistry