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Reaction mechanism of HSH and CH3SH with NH2CH2COCH2X (X = F and Cl) molecules
Authors:S. Vijayakumar  P. Kolandaivel
Affiliation:Department of Physics, Bharathiar University, Coimbatore, India
Abstract:
The reaction mechanism of model compounds H2S and CH3SH for cysteine proteases with NH2CH2COCH2X (X = F and Cl) molecules has been investigated using DFT methods with B3LYP and B3PW91 hybrid density functionals at 6‐31+G* basis sets. The single point energy has been calculated for the above reactions with B3LYP and B3PW91 functionals using aug‐cc‐PVDZ infinite basis set in both gas and solution phases. The intrinsic reaction coordinates calculations have been performed to confirm that each transition state is linked by the desired reactants and products. The geometries and relative energies for various stationary points have been determined and discussed. The zero point vibrational energy corrections have been made to predict the reliable energy. The negative value of reaction energy indicates that the overall reaction profile is found to be exothermic. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
Keywords:reaction paths  cysteine proteases  energy barrier  infinite basis set  reaction enthalpy
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