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Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers

✍ Scribed by Wei Kan; Hai-Tao Yu; Hong-Gang Fu; Yi-Qun Wu

Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
781 KB
Volume
28
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

A theoretical study on the protonation system of [N,C,C,S], [H,N,C,C,S]^+^, was performed at the B3LYP/6‐311++G(d,p) and CCSD(T)/6‐311++G(2df,2p) (single point) levels of theory. On the doublet [H,N,C,C,S]^+^ surface, 24 species were located as energy minima and 10 of them were considered as kinetically stable species. The species HNCCS^+^ with ^2^Aβ€² state and a shallow W‐shaped skeleton was predicted to be the global minimum and kinetically the most stable species, being in good agreement with previous experimental findings. Furthermore, the protonation reactions of the stable [N,C,C,S] isomers were investigated in detail. The calculation results indicated that the [N,C,C,S] isomers may be significantly stabilized upon protonation. Finally, the possible covalent structures of the [H,N,C,C,S]^+^ isomers with considerable stability were briefly discussed. Β© 2007 Wiley Periodicals, Inc. J Comput Chem, 2007

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