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Comment on the assignments of some vibrational bands of oxalyl fluoride |
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| Authors: | Yurii N Panchenko Charles W Bock |
| Institution: | a Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992, Russian Federation b School of Science and Health, Department of Chemistry and Biochemistry, Philadelphia University, Philadelphia, PA 19144, USA c Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992, Russian Federation |
| Abstract: | In view of existing contradictory assignments of the symmetrical stretching vibrations associated with the formal C-C and C-F bonds of trans/cis oxalyl fluoride, an additional theoretical analysis of the corresponding calculated wavenumbers was preformed on trans-C2O2F2 and cis-C2O2F2 based on previously calculated ab initio scaled force fields at the HF/6-31G computational level and new force fields calculated at the MP2/aug-cc-pVTZ level. This novel analysis included computational data from the isotopic shifts brought about by incorporating 13C and 14C atoms into the structure. A detailed examination of the calculated wavenumbers made it possible to validate the assignments of the ν2 and ν3 wavenumbers in the trans-C2O2F2 and cis-C2O2F2 molecules as the formal C-C bond stretching and the formal C-F bond symmetrical stretching vibrations, respectively. |
| Keywords: | Oxalyl fluoride Vibrational spectra Isotopic shifts Reassignment of ν2 and ν3 vibrations HF/6-31G MP2(FC)/aug-cc-pVTZ |
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