Potential energy surface of thionylimide

Bharatam, P. V. ; Amita, . ; Kaur, D. ; Senthil Kumar, P. (2006) Potential energy surface of thionylimide International Journal of Quantum Chemistry, 106 (5). pp. 1237-1249. ISSN 0020-7608

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Official URL: http://doi.org/10.1002/qua.20876

Related URL: http://dx.doi.org/10.1002/qua.20876

Abstract

The potential energy surface (PES) of thionylimide has been searched using ab initio MO and density functional calculations. The electronic structures of the isomers of HNSO have been studied using the HF/6‐31+G*, MP2(full)/6‐31+G*, and B3LYP/6‐31+G* levels. Final energies of these molecules have been calculated at the high‐accuracy G2 and CBS‐Q levels. The probable pathways of isomerization of thionylimide to its isomers (e.g., thiocyanic acid, HONS, nitrosothiols) have been explored by studying the three‐ or four‐membered transition states. This study identified total eight possible isomers (1–8) of HNSO, of which four (1–4) have already been realized experimentally. Of the remaining four (5–8), at least two (5, 7) can be generated experimentally.

Item Type:Article
Source:Copyright of this article belongs to John Wiley & Sons, Inc.
Keywords:Thionylimide; S‐nitrosothiol; Thiocyanic Acid; Ab Initio Calculations; Isomerization.
ID Code:116640
Deposited On:12 Apr 2021 10:32
Last Modified:12 Apr 2021 10:32

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