Ground state normal vibrations and force field of ethynylbenzene

An accurate intramolecular force field for ethynylbenzene and its three deuterated isomers is determined from experimentally observed vibrational frequencies. Vibrational assignments are discussed in the light of the calculated potential energy distribution. Mode ν 15 of a 2 symmetry is assigned at...

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Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 51; no. 2; pp. 269 - 274
Main Authors Singh, K.M., Singh, R.A., Thakur, S.N.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.02.1995
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Summary:An accurate intramolecular force field for ethynylbenzene and its three deuterated isomers is determined from experimentally observed vibrational frequencies. Vibrational assignments are discussed in the light of the calculated potential energy distribution. Mode ν 15 of a 2 symmetry is assigned at 655 and 657 cm −1 in C 6D 5CCH and C 6D 5CCD, respectively. The vibrational frequency of 162 cm −1 is given double assignment as ν 24 and ν 36. Harmonic mode scrambling is observed in ν 27, ν 29, ν 30 and ν 31 in going from the parent molecule to the one with ring deuteration.
ISSN:1386-1425
DOI:10.1016/0584-8539(94)E0085-O