Open AccessComparative experimental and theoretical study on the molecular structure and spectroscopic properties of sideroxol isolated from Sideritis stricta and its electronic properties
Author(s) -
Akın Azizoğlu,
AUTHOR_ID,
Züleyha Özer,
Sema Çarıkçı,
Turgut Kılıç,
AUTHOR_ID,
AUTHOR_ID,
AUTHOR_ID
Publication year - 2021
Publication title -
french-ukrainian journal of chemistry
Language(s) - English
Resource type - Journals
ISSN - 2312-3222
DOI - 10.17721/fujcv9i2p94-107
Subject(s) - basis set , basis (linear algebra) , computational chemistry , density functional theory , chemistry , chemical shift , diterpene , ground state , molecule , stereochemistry , mathematics , physics , organic chemistry , atomic physics , geometry
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.