The equilibrium geometry of cyclic dimer of zinc porphyrin containing C60 has been studied by semi-empirical AM1 and PM3 methods. The electronic spectrum and the third-order nonlinear polarizability of this supramolecule were examined by ZINDO-SOS method. At different external field frequencies, the range of calculated third-order nonlinear polarizability is from 48.23 × 10-34 to 65.15 × 10-34 esu. The supramolecule would potentially be employed as a kind of nonlinear optical material.
|Original language||English (US)|
|Number of pages||5|
|Journal||Acta Chimica Sinica|
|State||Published - 2003|
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