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Author(s):   Papai, I.; Hannachi, Y.; Gwizdala, S.; Mascetti, J.
Title:   Vanadium Insertion into CO2, CS2 and OCS: A Comparative Theoretical Study
Journal:   J. Phys. Chem. A
Page(s):   4181 - 4186
Year:   2002
Reference type:   Journal article
Squib:   2002PAP/HAN4181-4186

Reaction:   CO2 + VCO + VO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   No rate data. Calculated potential energy surfaces using B3LYP method using 6-311+G(3d) basis sets for C,S,O and Schaefer basis set for V. Found barrierless insertion of V into C=O and C=S bonds, with subsequent barriers to isomerization of 5-20 kcal/mol to form stable intermediates with strong VO and VS bonds. Dissociation to products is then endothermic from intermediates with no reverse barrier. Formation of CO products are 20-30 kcal/mol exothermic overall and formation of CS products are 0-10 kcal/mol endothermic overall.

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