Journal
MOLECULAR PHYSICS
Volume 118, Issue 5, Pages -Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2019.1641639
Keywords
S-Nitrosothiols; isomerisation; dissociation energy; energy surface; multireference perturbation
Funding
- Department of Science and Technology (DST), India [EMR/2015/000124]
- Council of Scientific & Industrial Research (CSIR) of India [01(7836)/19]
- University Grants Commission (UGC), India [F.4-2/2006 (BSR)/CH/18-19/0076]
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Despite the enormous biological significance, the structure-stability relationship in S-Nitrosothiols (RSNOs) that govern their activity in vivo is not well understood. We provide useful structural properties (bond length, vibrational frequency, dissociation energy, and interconversion barrier) of the -SNO group in RSNOs (R = H and CH3) using the recently suggested computationally cost-ffective multireference ab initio method which includes electron correlation effects by means of the perturbation theory using a multiconfigurational zero-order wave function. A sizable rotation barrier of cis-trans RSNO interconversion imply a partial S-N double-bond like nature. The low stretching frequency, elongated length, and small dissociation energy indicate that this bond is relatively weak and labile. Although the study of S- bond in RSNOs is a challenging case even for the current generation computational approaches, IVO-SSMRPT method (having several appealing features) employed here is competent to reproduce the structure and stability of RSNO isomers in close agreement with the reference high-level estimates.
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