High Resolution Millimeter-Wave Spectroscopy of Vinyltellurol

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• 作者：Roman A. Motiyenko ; Laurent Marguls ; Manuel Goubet ; Harald Mø ; llendal ; Jean-Claude Guillemin
• 刊名：Journal of Physical Chemistry A
• 出版年：2010
• 出版时间：November 25, 2010
• 年：2010
• 卷：114
• 期：46
• 页码：12202-12207
• 全文大小：162K
• 年卷期：v.114,no.46(November 25, 2010)
• ISSN：1520-5215

文摘

The millimeter-wave rotational spectrum of vinyltellurol has been recorded and assigned for the first time. To support the spectrum assignment, high level ab initio calculations have been carried out. Geometries, total electronic energies, and harmonic vibrational frequencies have been determined at the MP2 level. A small-core relativistic pseudopotential basis set (cc-pVTZ-PP) was employed to describe the tellurium atom. Two stable conformers, synperiplanar (sp) and anticlinal (ac), have been identified. The sp conformer is planar with a small negative inertia defect of −0.025 u Ų. The ac conformer was found to be nonplanar with a C−C−Te−H dihedral angle of about 140° from sp. This conformer exhibits a large amplitude motion associated with the torsion about the C−Te bond. The barrier to internal rotation is about 1 kJ/mol, according to the theoretical calculations. For the ac conformation, a torsional potential function consisting of quartic and quadratic terms of the torsional angle has been partially determined from the observed rotational constants.