The possible excited state decomposition reactions(dehydrogensulfidation,dehydration,and dehydrogenation)of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G**basis sets ...The possible excited state decomposition reactions(dehydrogensulfidation,dehydration,and dehydrogenation)of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G**basis sets at the CIS level.The activation energies of the four excited state reactions are 42.57,42.49,56.90,47.73 kcal/mol,and are respectively lower than that of the ground states by 24.52,24.98,27.28,and 21.10 kcal/mol.展开更多
文摘The possible excited state decomposition reactions(dehydrogensulfidation,dehydration,and dehydrogenation)of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G**basis sets at the CIS level.The activation energies of the four excited state reactions are 42.57,42.49,56.90,47.73 kcal/mol,and are respectively lower than that of the ground states by 24.52,24.98,27.28,and 21.10 kcal/mol.
