Abstract
By using the semiempirical time-dependent Hartree-Fock PM3 calculations we have studied the frequency-dependent second-and third-order polarizabilities of thiophene-, furan-, pyrrole-nitro polyene systems. The PM3 predicted limiting average second-order polarizabilities increase in the order: pyrrole-> furan-> thiophene-nitro polyene systems. The average and longitudinal third-order polarizabilties have the following order: pyrrole->thiophene->furan-nitro polyene systems. In these trends, we sugest that pyrrole group is the best donor group among the three polyene systems.
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