VIBRATIONAL ANALYSIS OF BUTA-1,3-DIENE AND ITS DEUTERO AND 13C DERIVATIVES AND SOME OF THEIR ROTATIONAL ISOMERS
Y. N. Panchenko, G. R. De mar??
Keywords: deutero and 13C derivatives, rotational isomers, vibrational spectrum analysis, quantum-chemical force fields, buta-1,3-diene
Pages: 249-258
Abstract
The wave numbers of trans-2,3-13C2-buta-1,3-diene were calculated using a scaled quantum-chemical force field found at the MP2/6-31G*//MP2/6-31G* level of theory. The obtained results and the theoretical sets of wave numbers for twelve deutero and 13C derivatives of the trans form and five deutero and 13C derivatives of the gauche form of buta-1,3-diene found previously at the MP2/6-31G*//MP2/6-31G* level are compared with the corresponding experimental vibrational spectra corrected for the Fermi resonance. Combined analysis of the vibrational spectra of the above mentioned isotopomers was performed.
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