Open AccessHydrogen Bonding Interaction and Structural Change in Some Aliphatic Alcohol-Water Complexes: A Quantum Mechanical MP4 Study
Author(s) -
Mrinal Jyoti Bezbaruah,
Benzir Ahmed,
Ibrahim Ali,
Madhab Upadhyaya,
Bipul Bezbaruah
Publication year - 2020
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2020.22637
Subject(s) - chemistry , natural bond orbital , hydrogen bond , alcohol , methanol , molecule , interaction energy , propanol , cinnamyl alcohol , computational chemistry , ethanol , acceptor , photochemistry , organic chemistry , physics , selectivity , condensed matter physics , catalysis
Hydrogen bonding interaction in low molecular weight alcohols or lower alcohol (viz. methanol andethanol) with water molecule is quite common. But, due to the presence of bulky groups in higheralcohols (viz. propanol, butanol and pentanol and their isomers) the hydrogen bonding interactionbetween 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 watermolecule either as proton donor or proton acceptor mode. Quantum mechanical method, fourth degreeMøller-Plesset (MP4) perturbation theory is an important tool for computing the interaction energybetween 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.