PM3 and DFT Computational Studies of the C2H5Cl+OH– Reaction: Kinetics, Mechanism and Arheninus Parameters

Ogede Robert Oluwaseyi, Ekimini Bassy Ituen, Adesanya Olufemic Atilade


The theoretical studies of kinetics, mechanism and calculated Arrhenius parameters of the C2H5Cl+OH− reaction has been investigated with semi-empirical (PM3) and density functional theory (DFT) with B3LYP at 6-31G* basis set level methods. Optimized geometry of the reactants, transition state and products was determined at both basis set level methods. The reaction proved to be a bimolecular reaction and followed a second-order rate expression. The calculation showed that C2H5Cl+OH− reaction proceeds through backside attack of the nucleophile at the carbon atom where a suitable leaving group (such as a halogen atom) is attached, and which involved a C1-Cl bond breaking and C1-OH− bond formed. The Arrhenius parameters, such as log A with AM1=11.82; PM3=11.94, Ea=08,78, 68.37 kJ/mol, ∆H=06.30, 65.89 kJ/mol, ∆S= −18.66, −16.43 J/mol.K, ∆G=11.86, 70.79 kJ/mol and K=5.19×1010, 0.246×101 S−1 were the predicted results. 


Semi-empirical, Kinetics, Optimization, Mechanisms, Density functional theory

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