Molecular structure and vibrational spectra of 7-Ethoxycoumarin by density functional method
Küçük Resim Yok
Tarih
2013
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
ELSEVIER
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the present study, as a result of detailed conformational search of the 7-Ethoxycoumarin, four different conformers of (7EC) have been obtained. The FT-IR and Raman spectra of 7EC were recorded in the region 4000-400 cm(-1) and 3500-50 cm(-1), respectively. Vibrational frequences of the title compound were calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated vibrational frequences were analyzed and compared with experimental results. Characteristic vibrational bands of the pyrone ring, methylene and CO groups have been identified. (c) 2013 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
7-Ethoxycoumarin, Molecular structure, FT-IR, FT-Raman, DFT, Vibrational spectra
Kaynak
JOURNAL OF MOLECULAR STRUCTURE
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1049
