Comparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties
Тип публікації :
Стаття
Дата випуску :
2021
Автор(и) :
Azizoglu, Akin
Ozer, Zuleyha
Carikci, Sema
Kilic, Turgut
Мова основного тексту :
Англійська
eKNUTSHIR URL :
Том :
9
Випуск :
2
ISSN :
2312-3222
Початкова сторінка :
94
Кінцева сторінка :
107
Цитування :
[APA 7] Azizoglu, A., Ozer, Z., Carikci, S., & Kilic, T. (2021). Comparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties. French-Ukrainian Journal of Chemistry, 9(2), 94–107. https://doi.org/10.17721/fujcV9I2P94-107
[ДСТУ] Comparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties / A. Azizoglu et al. French-Ukrainian Journal of Chemistry. 2021. Vol. 9, no. 2. P. 94—107. DOI: 10.17721/fujcV9I2P94-107 (date of access: 25.07.2026).
Sideroxol, a kaurene diterpene, was obtained from the acetone extract of Sideritis stricta plant. The ground-state molecular geometry, vibrational frequencies, and NMR chemical shifts were also investigated by using various density functional theories and Pople basis sets. The computed geometries are in good conformity with the experimental data. The comparison between theory and experiments indicates that B3LYP and M06 methods with the 6-31G(d) basis set are able to provide satisfactory results for predicting vibrational and NMR properties. There seems to be no significant effect of addition of diffuse and polarization functions in the basis set used herein.
Файл(и) :![Ескіз]()
Вантажиться...
Формат :
Adobe PDF
Розмір :
933.15 KB
Контрольна сума :
(MD5):1b7e2ba5c6f5bfffb118c1b1fa7305af
Якщо не вказано інше, ця робота розповсюджується на умовах ліцензії Creative Commons Attribution 4.0 International