FT-IR, FT-Raman spectra, density functional computations of the vibrational spectra and molecular conformational analysis of 2,5-di-tert-butyl-hydroquinone
Küçük Resim Yok
Tarih
2011
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PERGAMON-ELSEVIER SCIENCE LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The purpose of finding conformer among six different possible conformers of 25-di-tert-butyl-hydroquinone (DTBHQ), its equilibrium geometry and harmonic wavenumbers were calculated by the B3LYP/6-31G(d,p) method. The infrared and Raman spectra of DTBHQ were recorded in the region 400-4000 cm(-1) and 50-3500 cm(-1), respectively. In addition, the IR spectra in CCl(4) at various concentrations of DTBHQ are also recorded. The computed vibrational wavenumbers were compared with the IR and Raman experimental data. Computational calculations at B3LYP level with two different basis sets 6-31G(d,p) and 6-311++G(d,p) are also employed in the study of the possible conformer of DTBHQ. The complete assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes, calculated using VEDA 4 program. The general agreement between the observed and calculated frequencies was established. (C) 2011 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
FT-IR, FT-Raman, DFT, Conformation analysis, Vibrational spectra, 2,5-Di-tert-butyl-hydroquinone (DTBHQ)
Kaynak
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
83
Sayı
1