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Predictive abilities of scaled quantum-mechanical molecular force fields: application to 2-methylbuta-1,3-diene (isoprene) |
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| Authors: | Yurii N Panchenko Charles W Bock Joseph D Larkin Alexander V Abramenkov Frank Kühnemann |
| Institution: | 1. Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119992, 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, 119992, Russian Federation 5. Institute of Applied Physics, Bonn University, Wegelerstr. 8, Bonn, 53115, Germany |
| Abstract: | The ab initio-based, scaled quantum-mechanical molecular force field (SQM-FF) analysis of the vibrational spectra of the s-trans and s-gauche conformers of 2-methylbuta-1,3-diene (isoprene), reported previously at the HF/6-31G//HF/6-31G computational level Bock, et al. J Mol Struct 160: 337, 1987], has been updated in this article using a more complete set of experimental data on the s-gauche conformer along with revised results for the s-trans conformer obtained in the gas phase, in a low-temperature matrix, and in neat crystals. Geometrical parameters and the calculated wavenumbers derived from the SQM-FF at the MP2(FC)/aug-cc-pVDZ//MP2(FC)/aug-cc-pVDZ level are compared to experiment. The analyses performed are consistent with the presence of a twisted high-energy s-gauche conformer of isoprene. |
| Keywords: | 2-Methylbuta-1 3-diene (isoprene) Rotational isomers Ab initio scaled force fields Vibrational analysis MP2(FC)/aug-cc-pVDZ |
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