引用本文:
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.
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.
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.
Calculation of Visible Absorption Maxima of Phthalocyanine Compounds by Quantum Theory
摘要:
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 (OWFπ-π), the agreement with experiment was excellent. The relationship between OWFπ-π and molecular structure parameters was obtained by the method of stepwise regression and was explained in terms of quantum theory. OWFπ-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.
English
Calculation of Visible Absorption Maxima of Phthalocyanine Compounds by Quantum Theory
Abstract:
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 (OWFπ-π), the agreement with experiment was excellent. The relationship between OWFπ-π and molecular structure parameters was obtained by the method of stepwise regression and was explained in terms of quantum theory. OWFπ-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.
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Key words:
- Phthalocyanine compounds
- / visible absorption maximum
- / ZINDO/S
- / stepwise regression
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