Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0] non-2-ene: density functional theory study
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
TAYLOR & FRANCIS LTD
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The Fourier transform infrared (FT-IR) spectrum of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0] non-2-ene has been recorded in the region 4000-525 cm(-1). The optimized geometry, frequency and intensity of the vibrational bands of the title compound have been calculated using the ab initio Hartree-Fock and the density functional theory method with 6-31G(d, p) and 6311G(d, p) basis set levels. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The theoretical vibrational spectrum of the title compound were interpreted by means of potential energy distributions using VEDA 4 program.
Açıklama
Anahtar Kelimeler
FT-IR spectrum, DFT, vibrational analysis, furan, IMDA cycloaddition
Kaynak
MOLECULAR SIMULATION
WoS Q Değeri
Q3
Scopus Q Değeri
Cilt
33
Sayı
15
