The rich conformational landscape of perillyl alcohol revealed by broadband rotational spectroscopy and theoretical modelling

2019 ◽  
Vol 21 (28) ◽  
pp. 15408-15416 ◽  
Author(s):  
Fan Xie ◽  
Nathan A. Seifert ◽  
Matthias Heger ◽  
Javix Thomas ◽  
Wolfgang Jäger ◽  
...  
Keyword(s):  
Perillyl Alcohol ◽  
Theoretical Modelling ◽  
Rotational Spectroscopy ◽  
Conformational Landscape ◽  
The Rich

We explore the conformational landscape of perillyl alcohol in order to properly account for the sources of the conformers observed.

The Conformational Landscape, Internal Rotation, and Structure of 1,3,5-Trisilapentane using Broadband Rotational Spectroscopy and Quantum Chemical Calculations

2020 ◽  
Vol 124 (19) ◽  
pp. 3825-3835 ◽  
Author(s):  
Atef Jabri ◽  
Frank E. Marshall ◽  
William Raymond Neal Tonks ◽  
Reid E. Brenner ◽  
David J. Gillcrist ◽  
...  
Keyword(s):  
Internal Rotation ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

Rotational spectroscopy of chiral tetrahydro-2-furoic acid: Conformational landscape, conversion, and abundances

2018 ◽  
Vol 149 (22) ◽  
pp. 224306 ◽  
Author(s):  
Fan Xie ◽  
Xiaoqian Ng ◽  
Nathan A. Seifert ◽  
Javix Thomas ◽  
Wolfgang Jäger ◽  
...  
Keyword(s):  
Rotational Spectroscopy ◽  
Furoic Acid ◽  
Conformational Landscape

The axial/equatorial conformational landscape and intramolecular dispersion: new insights from the rotational spectra of monoterpenoids

2019 ◽  
Vol 21 (47) ◽  
pp. 26111-26116 ◽  
Author(s):  
Donatella Loru ◽  
Annalisa Vigorito ◽  
Andreia F. M. Santos ◽  
Jackson Tang ◽  
M. Eugenia Sanz
Keyword(s):  
Quantum Chemistry ◽  
Rotational Spectroscopy ◽  
Theoretical Methods ◽  
Rotational Spectra ◽  
Quantum Chemistry Calculations ◽  
Conformational Landscape

Using rotational spectroscopy and quantum chemistry calculations, we show that intramolecular dispersion stabilises the axial conformers of monoterpenoids, and that an accurate account of these interactions is challenging for theoretical methods.

Full Conformational Landscape of 3-Methoxyphenol Revealed by Room Temperature mm-wave Rotational Spectroscopy Supported by Quantum Chemical Calculations

ChemPhysChem ◽  
2018 ◽  
Vol 19 (13) ◽  
pp. 1572-1578 ◽  
Author(s):  
Anthony Roucou ◽  
Daniele Fontanari ◽  
Guillaume Dhont ◽  
Atef Jabri ◽  
Cédric Bray ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Room Temperature ◽  
Rotational Spectroscopy ◽  
Conformational Landscape

Barrier to internal rotation, symmetry and carbonyl reactivity in methyl 3,3,3-trifluoropyruvate

2020 ◽  
Vol 234 (7-9) ◽  
pp. 1383-1393 ◽  
Author(s):  
Kevin Gregor Lengsfeld ◽  
Philipp Buschmann ◽  
Pavel Kats ◽  
Dirk Siekmann ◽  
Sven Herbers ◽  
...  
Keyword(s):  
Accurate Determination ◽  
Chemical Properties ◽  
Rotational Spectroscopy ◽  
Rotational Spectrum ◽  
Experimental Accuracy ◽  
Rotation Symmetry ◽  
Barrier Heights ◽  
Large Amplitude Motions ◽  
Conformational Landscape

AbstractHigh-resolution rotational spectroscopy was used to investigate the conformational landscape of methyl-3,3,3-trifluoropyruvate, a small, partially-fluorinated molecule, which is of interest because of its chemical properties and reactivity in contrast to the unfluorinated species. Methyl 3,3,3-trifluoropyruvate is also subject to two possible large amplitude motions of the methyl and trifluoromethyl group. However, only the methyl rotor gives rise to the tunneling splitting specific to individual conformers. In the rotational spectrum measured in the frequency region from 6 to 27 GHz, the identified conformers, s-cis and s-trans, were fitted to experimental accuracy, resulting in the accurate determination of the vibrational ground state rotational constants ${A}_{0}=2185.05827\left(36\right)\text{\hspace{0.17em}MHz}$, ${B}_{0}=1023.30031\left(17\right)\text{\hspace{0.17em}MHz}$, and ${C}_{0}=803.520287\left(95\right)\text{\hspace{0.17em}MHz}$ for the s-cis conformer, and ${A}_{0}=2706.9024\left(49\right)\text{\hspace{0.17em}MHz}$, ${B}_{0}=864.889539\left(81\right)\text{\hspace{0.17em}MHz}$, and ${C}_{0}=746.532896\left(71\right)\text{\hspace{0.17em}MHz}$ for the s-trans conformer. Additionally the barrier heights of the methyl rotor ${V}_{3}\left({\text{CH}}_{3}\right)=363.116\left(94\right){\text{\hspace{0.17em}cm}}^{-1}$ and ${V}_{3}\left({\text{CH}}_{3}\right)=389.290\left(80\right){\text{\hspace{0.17em}cm}}^{-1}$ were obtained for the s-cis and s-trans conformer, respectively.

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