DFT STUDY ON HYDROGENATION REACTION OF ACETALDEHYDE TO ETHANOL IN GAS AND WATER PHASE

Anand Mohan Verma, Nanda Kishore

Abstract: Numerical investigation of hydrogenation reaction of acetaldehyde to ethyl alcohol has been done in two phases, i.e. gaseous and aqueous phase separately using Gaussian 09 software package. For aqueous phase calculations, solvation approach has been taken and applied SMD model with water as solvent. Geometries were optimized at B3LYP functional of density functional theory (DFT) with the basis set of 6-31g(d) in both the phases. An imaginary frequency in frequency calculation result affirms the transition state. For getting an optimized structures of reactant and product, intrinsic reaction coordinate (IRC) calculation is carried out on the transition state structure at the same level of theory, in both phases. IRC connects the both minima in both forward and backward directions linking with transition state structure. Single point energy (SPE) has been calculated to get more accurate values of the optimized structures of reactant, product and transition state in both phases, i.e., gas and water at CCSD/6-311+g(3df,2p) theory.

Keywords: Acetaldehyde, Ethyl Alcohol, Solvation, DFT, B3LYP, Reaction Pathway

DOI: https://doi.org/10.15623/ijret.2016.0513009