Structure and vibrational spectra of tert-butyl N-(2-bromcicyclohex-2-enyl)-N-(2-furylmethyl)carbamate
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Peking Univ Press
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The molecular structure, conformational stability, and vibrational frequencies of tert-butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)carbamate (TBBFC) were investigated by utilizing the Hartree-Fock(HF) and density functional theory (DFT) ab initio calculations with 6-31G* and 6-31G * * basis sets. The optimized bond length and angle values obtained by HF method showed the best agreement with the experimental values. Comparison of the observed and calculated fundamental vibrational frequencies indicated that B3LYP was superior to the scaled HF approach for molecular problems. Optimal uniform scaling factors calculated for the title compound are 0.899/0.904, 0.958/0.961, and 0.988/0.989 for HF, B3LYP, and BLYP (6-31G */6-.31G* *), respectively.
Açıklama
Anahtar Kelimeler
DFF, HF, vibrational frequency, molecular calculation, furan, cycloaddition
Kaynak
Acta Physico-Chimica Sinica
WoS Q Değeri
Q4
Scopus Q Değeri
Q1
Cilt
23
Sayı
11
