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Theoretical study of the reaction of Cu with OCS |
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| Authors: | Li-Guo Gao Xiao-Li Song Yong-Cheng Wang Han-Qing Wang |
| Affiliation: | aCollege of Chemistry and Chemical Engineering, Yulin College, Yulin, Shanxi 719000, People’s Republic of China bGansu Key Laboratory of Polymer Materials, College of Chemistry and Chemical Engineering, Northwest Normal University, Lanzhou, Gansu 730070, People’s Republic of China cInstitute of Chemistry and Physics, Chinese Academy of Sciences, Lanzhou, Gansu 730070, People’s Republic of China |
| Abstract: | The reactivity of Cu+ with OCS on both singlet and triplet potential energy surfaces (PES) has been investigated at the UB3LYP/6-311+G(d) level. The object of this investigation was the elucidation of the reaction mechanism. The calculated results indicated that both the C–S and C–O bond activations proceed via an insertion–elimination mechanism. Intersystem crossing between the singlet and triplet surfaces may occur along both the C–S and C–O bond activation branches. The ground states of CuS+ and CuO+ were found to be triplets, whereas CuCO+ and CuCS+ have singlet ground states. The C–S bond activation is energetically much more favorable than the C–O bond activation. All theoretical results are in line with early experiments. |
| Keywords: | Potential energy surface Reaction mechanism DFT |
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