The molecular structure and vibrational spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0] non-2-ene
Küçük Resim Yok
Tarih
2007
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
MDPI AG
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Geometric parameters and FT-IR spectrum of 6-bromo-8- thia-1,4-epoxybicyclo[ 4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 and mPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IR spectra are in a good agreement with the observed FT-IR spectrum. A general better performance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitatively characterized by using PAVF 1.0 program. Optimal uniform scaling factors calculated for the title compound are 0.8952, 0.9552, 0.9520 and 0.9456 for HF, B3LYP, B3PW91 and MPW1PW91 methods, respectively.
Açıklama
Anahtar Kelimeler
diels-alder reactions, intramolecular cycloaddition, ab initio calculations, density functional calculations, IR spectroscopy
Kaynak
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
8
Sayı
11
