Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations
Yükleniyor...
Dosyalar
Tarih
2012
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TAYLOR & FRANCIS LTD
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.
Açıklama
Anahtar Kelimeler
7-aminoflavone, FT-Raman spectra, FT-IR spectra, natural bond orbital analysis, DFT
Kaynak
Molecular Simulation
WoS Q Değeri
Q4
Scopus Q Değeri
Cilt
38
Sayı
4
Künye
Dereli, Ö., Erdoğdu, Y., Sajan, D., Joseph, L., Ünsalan, O., Güllüoğlu, M. T., (2012). Vibrational (FT-IR and FT-Raman) Spectral Investigations of 7-Aminoflavone with Density Functional Theoretical Simulations. Molecular Simulation, 38(4), 315-325. Doi:10.1080/08927022.2011.632416
