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The semiempirical calculations were performed to discuss the effects of different substituents on the optical properties of a series of substituted benzonitriles and their corresponding oligomers. The substituents located in para, meta and ortho-position of the benzenoid ring involve a large range of δ-π electron-donor-acceptor capability. Theoretical analysis shows that the optical property is affected by the steric and electronic characteristics of the substituents on the benzenoid ring, moreover, the third-order polarizability regularly varies with the polymerization degrees.
The semiempirical calculations were performed to discuss the effects of different substituents on the optical properties of a series of substituted benzonitriles and their corresponding oligomers. The compounds located in para, meta and ortho-position of the benzenoid ring involve a large range of δ-π electron-donor-acceptor capability. Theoretical analysis shows that the optical property is affected by the steric and electronic characteristics of the substituents on the benzenoid ring, moreover, the third-order polarizability regularly varies with the polymerization degree.