Xie, Fan; Seifert, Nathan A.; Heger, Matthias; Thomas, Javix; Jager, Wolfgang; Xu, Yunjie published the artcile< The rich conformational landscape of perillyl alcohol revealed by broadband rotational spectroscopy and theoretical modelling>, Recommanded Product: (S)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol, the main research area is perillyl alc conformer conformation internal rotation rotational spectra.
The rotational spectrum of perillyl alc., a naturally occurring, chiral, dietary monoterpene, was investigated using a chirped pulse Fourier transform microwave spectrometer and a cavity-based Fourier transform microwave spectrometer. To aid the assignment of the dense chirped pulse spectrum obtained, extensive theor. conformational searches were carried out. In one approach, several one and two-dimensional scans along three dihedral angles associated with the rotational motions of the -OH, -CH2OH, and -C(CH2)CH3 groups were performed. These scans, combined with the equatorial and axial positions of the -C(CH2)CH3 group, resulted in 54 conformers. The same conformers were identified in the second approach where a semi-classical conformational search code was used. The relative stabilities of the conformers and the interconversion barriers among them were explored extensively at the DFT B3LYP-D3(BJ)/def2-TZVP and B3LYP-D3(BJ)/6-311++G(2d,p), as well as local MP2/aug-cc-pVQZ levels of theory, and 12 conformers were ultimately identified as possibly observable candidates in a mol. jet expansion. Rotational spectra of eight out of the 12 candidates were observed exptl. and analyzed. The non-observation of the remaining four conformers may be attributed to their low abundances. The study points out the importance of identifying all conformers of relevant abundance, even those which could not be detected exptl., in order to properly benchmark the theor. relative stabilities with the exptl. ones. A comprehensive study of the conformational distribution of perillyl alc. contributes to our understanding of its structural properties which may influence its functions.
Physical Chemistry Chemical Physics published new progress about Conformation. 18457-55-1 belongs to class alcohols-buliding-blocks, and the molecular formula is C10H16O, Recommanded Product: (S)-(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts