1. Polarizabilities of Trans and Cis Polyacetylene and Interactions Among Chains in Crystalline Polyacetylene
- Author
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WASHINGTON STATE UNIV PULLMAN DEPT OF CHEMISTRY, Huang, Z., Jelski, D. A., Wang, R., Xie, D., Zaho, C., WASHINGTON STATE UNIV PULLMAN DEPT OF CHEMISTRY, Huang, Z., Jelski, D. A., Wang, R., Xie, D., and Zaho, C.
- Abstract
In this paper, we use the semi-empirical Hartree-Fock method, introduced within the finite electric field perturbation approach, to calculate the molecular and pi-system polarizabilities of trans and cis polyene H(-CH=CH-) nH (n = 3,4,5,...,18). The result is that for a given n, the order of both molecular and pi-system polarizabilities of polyene is trans > cis. This result is consistent with the order of experimental values of trans and cis hexatriene. When the n increases from 3 to 18, the contribution of pi-system polarizability to the molecular polarizability increases from 45% to 70%. Using these results, we have extrapolated the polarizabilities of both trans and cis polyacetylene. The order is trans > cis. These results and crystal parameters lead to an estimate of the dispersion energies among polyacetylene chains. The result is also E sub disp (trans) > E sub disp (cis)., Prepared for pub., in Canadian Journal of Chemistry.
- Published
- 1991