Study on Molecular Structure and Vibrational Spectra of (Triphenylphosphoranylidene) Acetaldehyde Using DFT: A Combined Experimental and Quantum Chemical Approach
Yükleniyor...
Dosyalar
Tarih
2012
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000-400 cm(-1). The FT-Raman spectrum was also recorded in the region 3500-50 cm(-1). Vibrational frequencies of the title compound have been calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated geometric parameters and vibrational frequencies were analyzed and compared with obtained experimental results.
Açıklama
Anahtar Kelimeler
(Triphenylphosphoranylidene) Acetaldehyde, FT-IR, FT-Raman, DFT, Vibrational Spectra, PED
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1012
Sayı
Künye
Dereli, Ö., Erdoğdu, Y., Gullüoğlu, M. T., (2012). Study on Molecular Structure and Vibrational Spectra of (Triphenylphosphoranylidene) Acetaldehyde Using DFT: A Combined Experimental and Quantum Chemical Approach. Journal of Molecular Structure, 1012, 105-112. DOI:10.1016/j.molstruc.2011.12.040
