DFT-based molecular modeling, NBO analysis and vibrational spectroscopic study of 3-(bromoacetyl)coumarin
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 NIR-FT Raman and FT-IR spectra of 3-(bromoacetyl)coumarin (BAC) molecule have been recorded and analyzed. Density functional theory (DFT) calculation of two BAC conformers has been performed to find the optimized structures and computed vibrational wavenumbers of the most stable one. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Characteristic vibrational bands of the pyrone ring and methylene and carbonyl groups have been identified. The lowering of HOMO-LUMO energy gap clearly explains the charge transfer interactions taking place within the molecule. (C) 2011 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
3-(Bromoacetyl)coumarin, FT-IR and FT-Raman spectra, DFT, NBO
Kaynak
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
82
Sayı
1
