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Structure of protonated thioformaldehyde

✍ Scribed by Tokio Yamabe; Koichi Yamashita; Kenichi Fukui; Keiji Morokuma

Publisher: Elsevier Science
Year: 1979
Tongue: English
Weight: 304 KB
Volume: 63
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(79)80681-8

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✦ Synopsis

It is proposed, from an ab initio (4-316) SCF calculation. that the most stable forms of protonated thioforruaIdrh)de may be the C-protonated cotnple\es H$X?. The energygadient technique wa used for geometry optimir;ttion,and an cnerg) decomposition anal> sis was carried out to elucidate the ori@ of thisabnormal befia\wx of the C=S sroup.

Recent& we presented experimental evidence (I H and 13C NMR and electronic absorption spectra) that proton&ion of the tbiocarbonyl group takes place at

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