P417

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Geometry and optical properties of phenylacetylene molecules --- ab inito calcultations
Yukihiro SHIMOI and Barry A. FRIEDMAN*
ETL, *Sam Houston State University & ETL

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One of phenylacetylene molecules, triphenylacetylene substituted benzene, is recently used as building blocks of some dendrimers which exhibit interesting optical properties and are expected to be applied to an optical antenna system. We study several phenylacetylene molecules theoretically by performing ab initio calculations with a high quality of basis set. We will mainly discuss on their stable geometries, energies barriers for ring torsion around triple bond, and the torsion-angle dependence of optical properties.

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