Vibrational spectral and quantum chemical investigations of tert-butyl-hydroquinone
Küçük Resim Yok
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The Fourier transform infrared (FT-IR) and micro-Raman spectra of tert-butyl-hydroquinone were recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. Conformational space was scanned with molecular mechanic simulations. All other calculations were performed by B3LYP/6-311G++(d,p) level of theory. The molecular structure and vibrational frequencies of the title compound were calculated and compared with experimental spectra. Theoretical vibrational spectra of the title compound were interpreted by means of TEDs. Predicted electronic absorption spectrum of tert-butylhydroquinone from TD-DFT calculation was analyzed and compared with the experimental UV-visible spectrum. (C) 2012 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Tert-Butyl-Hydroquinone, B3lyp, Td-Dft, Ft-Ir, Micro-Raman, Uv-Visible
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1012
