Citation: WANG Jianling, JING Xiabin, FENG Zhiliu. NORMAL VIBRATIONAL ANALYSIS OF TRANS-POLYACETYLENE[J]. Chinese Journal of Polymer Science, ;1987, 5(4): 316-324. shu

NORMAL VIBRATIONAL ANALYSIS OF TRANS-POLYACETYLENE

Received Date: 28 September 1986

The results of normal vibrational analyses of trans, trans-2, 4-hexadiene and the backbone of trans, trans-1, 4-diphenyl-butadiene were used in the normal mode computation of trans-polyacetylene (PA). Only 8 non-zero calculated frequencies were obtained which obeys the rule of 3N-4. The potential energy distribution (PED) data were in good agreement with the empirical assignment of Shirakawa et al. and Kozmany, but most of the vibrational frequencies of ttrans-PA had contributions from several empirical modes,indicationg the more conplicacy in trans-PA molecular vibration than in the model molecule case.The calculated C=C and C-C stretching frequencies of trans-PA were over 200cm-1higher and lower than the observed ones,respectively,due to the longer effective conjugate length in the trans-PA.This was shown by the dependence of the PED-weighted average frequencies of C=C and C-C stretchings on the force constants f(C=C)2 and f(C-C)2.
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