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

Künye