Predictive abilities of scaled quantum mechanical molecular force fields: application to 2,3-dimethylbuta-1,3-diene |
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| Authors: | Yurii N Panchenko Charles W Bock Joseph D Larkin Alexander V Abramenkov |
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| Institution: | (1) Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119991, Russian Federation;(2) School of Science and Health, Department of Chemistry and Biochemistry, Philadelphia University, Philadelphia, PA 19144, USA;(3) Department of Chemistry, Bloomsburg University of Pennsylvania, Bloomsburg, PA 17815, USA;(4) Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119991, Russian Federation |
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| Abstract: | In connection with the appearance of new experimental vibrational data on the high-energy rotational isomer of 2,3-dimethylbuta-1,3-diene
(I) in a low-temperature matrix and in neat crystals, the ab initio-based vibrational analysis of this molecule has been re-evaluated.
Calculated wavenumbers derived from a scaled quantum-mechanical force field analysis at the MP2(FC)/aug-cc-pVDZ//MP2(FC)/aug-cc-pVDZ
computational level are compared with experimental data. Several reassignments of the fundamental wavenumbers for I have been suggested in the course of the current analysis, and the existence of a high-energy non-planar s-gauche conformer of 2,3-dimethylbuta-1,3-diene has been confirmed. |
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| Keywords: | 2 3-Dimethylbuta-1 3-diene Rotational isomers Scaled quantum-mechanical force field Vibrational analysis MP2(FC)/aug-cc-pVDZ |
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