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Conformational and structural stability of n and 2-propylthiols: a revisit

The conformational and structural stability of n-propanethiol (nP) is revisited owing to the prevailing ambiguity in the literature reported hitherto, and the rationale for 2-propanethiol's (2P) most stable conformers is analyzed. Based on the rotation around the C–C and C–S bonds, four conform...

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Detalles Bibliográficos
Autores principales: Tripathi, Manish Kumar, Ramanathan, Venkatnarayan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8973430/
https://www.ncbi.nlm.nih.gov/pubmed/35425015
http://dx.doi.org/10.1039/d2ra01034h
Descripción
Sumario:The conformational and structural stability of n-propanethiol (nP) is revisited owing to the prevailing ambiguity in the literature reported hitherto, and the rationale for 2-propanethiol's (2P) most stable conformers is analyzed. Based on the rotation around the C–C and C–S bonds, four conformers for nP and two conformers for 2-propanethiol (2P) were found to have the lowest energies at the CCSD/cc-pVDZ level of theory. The two conformers of 2P are anti (T), and gauche (G), and those of nP are T–G, G–G, T–T, and G–T. Rotational barriers, geometrical parameters, fundamental vibrational modes, and energy parameters reported herein agree exceedingly well with the reported experimental values for nP and 2P molecules. Furthermore, natural bond orbital (NBO), frontier molecular orbital (FMO), Mulliken charge (MC), electrostatic potential charge (ESP), and vibrational mode analyses were carried out to get a better understanding of both the thiols.