Ab initio studies on 5-Bromo-10-oxa-3-thiatricyclo[5.2.1.0 1,5]-Dec-8-ene3,3-dioxide
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
5-Bromo-10-oxa-3-thiatricyclo[5.2.1.01,5]-dec-8-ene 3,3-dioxide (BOTCDO) was synthesized from the reaction between 2-(2- bromoallylsulfanylmethyl)-furan and m-chloroperbenzoic acid in dichloromethane. The molecular structure and vibrational frequencies of BOTCDO in the ground state have been investigated with ab initio (HF) and density functional theory methods (B3LYP, B3PW91 and MPW1PW91) implementing the standard 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT methods show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of title compound and calculated results by HF and DFT methods indicate that MPW1PW91 is superior to the scaled HF approach for molecular problems. Optimal uniform scaling factors calculated for the title compound are 0.8920, 0.9553, 0.9518 and 0.9452 for HF, B3LYP, B3PW91 and MPW1PW91 methods, respectively.
Açıklama
Anahtar Kelimeler
DFT, Ft-IR spectrum, Furans, HF, Quantum chemical calculations, Sulfoxide
Kaynak
Acta Chimica Slovenica
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
54
Sayı
2
