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Reaction mechanism of HSH and CH 3 SH with NH 2 CH 2 COCH 2 X (X = F and Cl) molecules
Author(s) -
Vijayakumar S.,
Kolandaivel P.
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21555
Subject(s) - chemistry , exothermic reaction , basis set , molecule , reaction mechanism , energy profile , density functional theory , computational chemistry , stationary point , transition state , state (computer science) , zero point energy , hybrid functional , vibrational energy , thermodynamics , energy (signal processing) , physics , quantum mechanics , catalysis , organic chemistry , mathematical analysis , mathematics , algorithm , computer science
The reaction mechanism of model compounds H 2 S and CH 3 SH for cysteine proteases with NH 2 CH 2 COCH 2 X (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