Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

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dc.contributor.authorCinar, M
dc.contributor.authorKarabacak, M
dc.contributor.authorChand, S
dc.contributor.authorShukla, VK
dc.contributor.authorSinha, L
dc.contributor.authorPrasad, O
dc.contributor.authorSingh, MP
dc.contributor.authorAsiri, AM
dc.date.accessioned2025-04-10T10:35:59Z
dc.date.available2025-04-10T10:35:59Z
dc.description.abstractThis study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C9H9NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylylisothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. (c) 2015 Elsevier B.V. All rights reserved.
dc.identifier.e-issn1872-8014
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/20.500.14701/41937
dc.language.isoEnglish
dc.titleConformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
dc.typeArticle

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