Theoretical studies on CS2OH-O2:: a possible intermediate in the OH initiated oxidation of CS2 by O2

The CS2OH-O-2 intermediate which was supposed to play a crucial role in the OH-initiated oxidation of CS2 by O-2 has been studied at the MP2 and B3LYP levels of theory. The binding energy of CS2OH-O-2 with respect to separated CS2OH and O-2 was calculated to be about 14 kcal/mol. The CS2OH-O-2 complex has a planar structure with O-2 binding aside the central C-S bond in CS2OH. In agreement with previous gas phase kinetic studies, the calculated structure of CS2OH-O-2 suggests that the complex could further transform into HOSO and OCS molecules. Vibrational frequencies are presented for CS2OH-O-2. (C) 2000 Elsevier Science B.V. All rights reserved.