Hydrogen Bonding Interaction and Structural Change in Some Aliphatic Alcohol-Water Complexes: A Quantum Mechanical MP4 Study

Mrinal J. Bezbaruah1,, Benzir Ahmed1,, Ibrahim Ali1,, Madhab Upadhyaya2, and Bipul Bezbaruah1,*,

1Department of Applied Sciences, Gauhati University, Guwahati-781014, India

2Department of Chemistry, Chaiduar College, Gohpur-784168, India

*Corresponding author: E-mail: bipulbezbaruah@gmail.com


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.


Alcohol, Water, MP4, Hydrogen bonding.

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