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4h symmetry, were first optimized under the ZINDO/1 method. For 1Zn, 2AdZn, 2OpZn, and 3Zn, structures with elimination of the fused benzo rings from the optimized Pc were employed. Methoxyl groups optimized by the MM+ method were used instead of long alkoxyl chains, and the dihedral angle between the TAP plane and phenyl groups was assumed to be 35° by reference to the X-ray structural data. While the electronic structures are influenced by the distortion of a porphyrin plane, it was confirmed by the PM3 calculations that the TAP skelton was optimized to be planar even with the substitutions. a) N. Kobayashi, T. Fukuda, K. Ueno, H. Ogino, J. Am. Chem. Soc. 2001, 123, 10740;
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