Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate

Küçük Resim Yok

Tarih

2015

Dergi Başlığı

Dergi ISSN

Cilt Başlığı

Yayıncı

Elsevier

Erişim Hakkı

info:eu-repo/semantics/closedAccess

Özet

This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C<inf>9</inf>H<inf>9</inf>NS) 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-xylyl isothiocyanate 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. ©2015 Elsevier B.V. All rights reserved.

Açıklama

Anahtar Kelimeler

2,4-xylyl isothiocyanate, DFT, FT-IR and FT-Raman, HOMO-LUMO, NLO and NBO analysis, Chemical bonds, Computation theory, Density functional theory, Ground state, Molecules, Raman spectroscopy, Spectroscopic analysis, DFT, FT-Raman, Homo-lumo, Isothiocyanates, NBO analysis, Conformations, 2,4-xylyl isothiocyanate, DFT, FT-IR and FT-Raman, HOMO-LUMO, NLO and NBO analysis, Chemical bonds, Computation theory, Density functional theory, Ground state, Molecules, Raman spectroscopy, Spectroscopic analysis, DFT, FT-Raman, Homo-lumo, Isothiocyanates, NBO analysis, Conformations

Kaynak

Journal of Molecular Structure

WoS Q Değeri

Q3

Scopus Q Değeri

Q2

Cilt

1087

Sayı

Künye