TITLE:
Quantum Mechanical Studies on the Mode of Hydrogen Bonding, Stability and Molecular Conformations of Phenol-Water Complexes
AUTHORS:
Mrinal Jyoti Bezbaruah, Shruti Sharma, Benzir Ahmed, Bipul Bezbaruah
KEYWORDS:
Phenol, Diphenol, MP4 Method, Hydrogen Bonding
JOURNAL NAME:
Computational Chemistry,
Vol.7 No.3,
July
4,
2019
ABSTRACT: It is experimentally well established that the phenolic systems such as phenol and diphenols undergo strong hydrogen bonding interaction with water molecule. But, the possible mode hydrogen bonding in phenol-water systems may be of different types. Although, the experimental methods are not always well enough to give the proper hydrogen bonding conformations in the phenol-water complexes. The hydrogen bonding ability in phenol-water systems can directly be influenced by changing the interacting sites in the given molecular systems, which could be investigated by theoretical studies. Generally, in phenol-water system, the hydrogen bonding is taking place through −OH group of phenol with water molecule, and this kind of interactions between phenol-water and diphenol-water complexes have been extensively investigated in electronic ground state by Quantum Mechanical MP4 calculations. It is also very important to study the stability of different phenol-water complexes and to find out the proper phenol-water complexes with minimized interaction energy. This study will also be helpful for understanding the effect of hydrogen bonding interaction in a better way on other aromatic systems.