Citation: Shen Feng YUAN, Zhi Rong CHEN, Huai Xun CAI. Calculation of Visible Absorption Maxima of Phthalocyanine Compounds by Quantum Theory[J]. Chinese Chemical Letters, ;2003, 14(11): 1189-1192. shu

Calculation of Visible Absorption Maxima of Phthalocyanine Compounds by Quantum Theory

1.
Department of Chemical Engineering, Zhejiang University, Hangzhou 310027;
2.
The R & D Center of Juhua Corp. LTD., Hangzhou 310018

Received Date: 28 October 2002

Based on HYPERCHEM, the structures of five phthalocyanie compounds were optimized with PM3 and their visible absorption maxima were calculated with ZINDO/S method by selecting appropriate π-π overlap weighting factor (OWF_π-π), the agreement with experiment was excellent. The relationship between OWF_π-π and molecular structure parameters was obtained by the method of stepwise regression and was explained in terms of quantum theory. OWF_π-π=0.58126+0.04562ANC1+0.03839X. Where, ANC1 and X are the symbols of average net charges on coordinated bonded nitrogens and electronegativity of central atom, respectively.
- Phthalocyanine compounds,
- visible absorption maximum,
- ZINDO/S,
- stepwise regression
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