3 years ago

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

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 298.15K the ΔG value −0.37509KJ/mol was observed and computationally at room temperature −0.27021KJ/mol was the result.

Publisher URL: www.sciencedirect.com/science

DOI: S0167732217328374

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