Theoretical investigations on R(O)nS–NO (n=0,1,2) systems

Bharatam, Prasad V. ; Amita, . ; Senthilkumar, P. (2004) Theoretical investigations on R(O)nS–NO (n=0,1,2) systems Tetrahedron, 60 (22). pp. 4801-4805. ISSN 0040-4020

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In the current article we report the ab initio study on the stability of S-Nitrosothiols (MeSNO, 1) and their oxidised derivatives (MeS(O)NO, 2) and (MeS(O)2NO, 3). The bond length, bond order, rotational barrier and bond dissociation energy have been calculated and compared with that of sulfenamide (HS–NH2) and its oxidised derivatives sulfinamide (H(O)S–NH2) and sulfonamide (H(O)2S–NH2). The S–N bond dissociation energy in the oxidised state is very small compared to parent RSNO indicating the weakness of sigma bond. NBO analysis suggests that the negative hyperconjugative interactions are very strong in S-nitrosothiols and their oxidised derivatives, which weaken the sigma bond and facilitate the release of nitric oxide.

Item Type:Article
Source:Copyright of this article belongs to Elsevier B.V.
Keywords:Ab Initio; S-nitrosothiols; Density Functional; Negative Hyper Conjugative Interaction; Nitric Oxide.
ID Code:116663
Deposited On:12 Apr 2021 11:36
Last Modified:12 Apr 2021 11:37

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