Experimental-DFT interface of hydrogen bonding description of 1:10 methanol-water solution

Methanol and water represent the most important liquids of versatile use. Because of the fact that anomaly of water, methanol and their mixtures has been a challenging description for scientific community, herein we report the physicochemical behaviour of a 1:10 methanol-water mixture under hyphenated experimental-DFT characterization. Polarizible Continum Model (PCM), using water as solvent was schematically used to arrive at an optimized frame-work of a methanol molecule in water using 63-11G basis set and B3LYP as functional for the respective computation process. From the study a well-defined agreement has been found between theoretical and experimental outcomes. More emphasis has been given towards the determination of hydrogen bonding based viscosity description. Experimentally at 298.15 K the Delta G value -0.37509 KJ/mol was observed and computationally at room temperature -0.27021 KJ/mol was the result. (C) 2017 Elsevier B.V. All rights reserved.