Structural and vibrational analysis of thymoquinone

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Ana B RaschiMaría E Tuttolomondo

Abstract

The molecular structure of 2-isopropyl-5-methyl-1,4-benzoquinone, C(6)O(2)H(2) (CH(3))(3)CH, has been optimized using methods based on density functional theory (DFT) and Moller-Plesset second-order perturbation theory (MP2). As regards C(6)O(2)H(2) (CH(3))(3)CH, two populated conformations with C(1) (trans) and C(s) (cis) symmetries are obtained, the former being more stable than the latter. The theoretical data indicate that although both anti and cis conformers are possible by rotation about the C-C bond, the preferred conformation is trans. The effects governing the torsion barriers and preferred conformations were analyzed at B3LYP/6-311++G** level. The atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis was applied to the cis and trans conformers in order to detect intramolecular contacts. Furthermore, the infrared spectra for the gas and solid phases and the Raman spectrum for the solid one, were recorded and the observed bands assigned to the vibrational modes.

References

Jul 13, 2006·The Journal of Physical Chemistry. a·M E TuttolomondoA Ben Altabef

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Citations

Jan 7, 2014·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·S TurbayM E Tuttolomondo
May 13, 2014·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jumah Masoud M SalmaniJianping Zhou
Aug 6, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M ArivazhaganR Gayathri
May 6, 2015·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Kaliyaperumal ThanigaimaniKheng Leong Ooi
Nov 15, 2018·Physiology and Molecular Biology of Plants : an International Journal of Functional Plant Biology·Mohammed Shariq IqbalBrijesh Pandey
Sep 19, 2019·Evidence-based Complementary and Alternative Medicine : ECAM·Sewara J MohammedHeshu S Rahman
May 10, 2017·IET Nanobiotechnology·Suresh Kumar Vignesh KumarEswaran Hemananthan

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