Structure of protonated thioformaldehyde |
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| Authors: | Tokio Yamabe Koichi Yamashita Kenichi Fukui Keiji Morokuma |
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| Institution: | Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Kyoto, Japan;Institute for Molecular Science, Okazaki 444, Japan |
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| Abstract: | It is proposed, from an ab initio (4–31G) SCF calculation, that the most stable forms of protonated thioformaldehyde may be the C-protonated complexes H3CS+. The energy-gradient technique was used for geometry optimization, and an energy decomposition analysis was carried out to elucidate the origin of this abnormal behavior of the C=S group. |
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