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Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers
Author(s) -
Kan Wei,
Yu HaiTao,
Fu HongGang,
Wu YiQun
Publication year - 2007
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20719
Subject(s) - protonation , chemistry , potential energy surface , maxima and minima , computational chemistry , covalent bond , stability (learning theory) , stereochemistry , crystallography , molecule , organic chemistry , mathematics , ion , mathematical analysis , machine learning , computer science
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 A ′ 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. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2007