Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
Küçük Resim Yok
Tarih
2015
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear optical properties of 2-(2-benzothiazolylthio)-ethanol (BTZTE) were carried out using density functional (DFT/B3LYP) method with 6-311++G(d,p) as basis set. The FT-IR and FT-Raman spectra were measuredinthe condensed state. The fundamental vibrational wavenumbers as well as their intensities were calculated, and a good correlation between experimental and scaled calculated wavenumbers was accomplished. The electric dipole moment, polarizability and the first hyperpolarizability values of the BTZTE were calculated at the same level of theory and basis set. The results show that the BTZTE 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. UV spectrum of the studied molecule was recorded in the region 200-500 nm and the electronic properties were predicted by time-dependent DFT approach. The calculated transition energies are in good concurrency with the experimental data. 1 H nuclear magnetic resonance (NMR) chemical shifts of the title molecule were calculated by the gauge independent atomic orbital (GIAO) method and compared with experimental results. The thermodynamic properties of the studied compound at different temperatures were calculated. Global and local reactivity descriptors were computed to predict reactivity and reactive sites on the molecule. © 2014 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
2-(2-benzothiazolylthio)-ethanol, DFT, FT-IR and FT-Raman spectra, NBO and NLO analysis, NMR and UV spectra, Chemical analysis, Chemical bonds, Electric dipole moments, Electronic properties, Ethanol, Ground state, Molecules, Nuclear magnetic resonance, Optical properties, Quantum chemistry, Quantum theory, Raman scattering, Thermodynamic properties, Ultraviolet spectroscopy, DFT, FTIR and FT-Raman spectra, Global and local reactivity descriptors, Natural bond orbital analysis, NBO and NLO analysis, Nmr and uv spectrum, Nuclear magnetic resonance chemical shifts, Quantum chemical calculations, Nonlinear optics, 2-(2-benzothiazolylthio)-ethanol, DFT, FT-IR and FT-Raman spectra, NBO and NLO analysis, NMR and UV spectra, Chemical analysis, Chemical bonds, Electric dipole moments, Electronic properties, Ethanol, Ground state, Molecules, Nuclear magnetic resonance, Optical properties, Quantum chemistry, Quantum theory, Raman scattering, Thermodynamic properties, Ultraviolet spectroscopy, DFT, FTIR and FT-Raman spectra, Global and local reactivity descriptors, Natural bond orbital analysis, NBO and NLO analysis, Nmr and uv spectrum, Nuclear magnetic resonance chemical shifts, Quantum chemical calculations, Nonlinear optics
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
136
Sayı
PC
