Molecular structure and spectral investigations of 3,5-Di-tert-butyl-o-benzoquinone
Küçük Resim Yok
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Conformational analysis of 3,5-Di-tert-butyl-o-benzoquinone molecule was performed and two stable conformers were determined by B3LYP/6-311++G(d,p). Using the most stable one, molecular structural parameters, vibrational frequencies were calculated by B3LYP/6-311++G(d,p), B3LYP/6-31G(d) and BLYP/6-31G(d,p) levels of theory. The FT-IR spectrum of the compound was recorded in the region 4000-550 cm(-1). The Raman spectrum was also recorded in the region 3500-100 cm(-1). Calculated results were compared with experimental counterparts. The best results were obtained from B3LYP/6-311++G(d,p) calculations. Experimental C-13 and H-1 NMR data of tittle compound were taken from literature and the calculated results compared with these data. Vibrational and NMR band assignments were performed. HOMO-LUMO energies, molecular electrostatic potentials and thermodynamic properties were also given for further investigations of our structure. (C) 2016 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
3,5-Di-Tert-Butyl-O-Benzoquinone, Ft-Ir Spectrum, Ft-Raman Spectrum, Nmr Spectrum, Dft, Homo-Lumo, Molecular Electrostatic Potentials (Meps), Thermodynamic Properties
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1128
