Computational and experimental study on 7-epicandicandiol isolated from sideritis niveotomentosa huber - Morathii
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Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Universitatea Babes-Bolyai, Catedra de Filosofie Sistematica
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
7-epicandicandiol is an ent-kaurane diterpenoid isolated from Sideritis niveotomentosa Huber - Morathii. The molecular geometry, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H- and 13C-NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree-Fock and Density Functional Theory methods with the 6-31G(d) basis set, and compared with the experimental data. A detailed interpretations of the infrared and NMR spectra of 7-epicandicandiol are also reported. The results of the calculations were applied to unscaled theoretical wavenumbers of the title compound, which show good agreement with observed spectra.
Açıklama
Anahtar Kelimeler
Ab-Initio, DFT, IR Spectrum, Plants, Terpenes
Kaynak
Studia Universitatis Babes-Bolyai Chemia
WoS Q Değeri
N/A
Scopus Q Değeri
Q4
Cilt
59
Sayı
2
