Abstract
AbstractB3LYP/6‐311+G** calculations were performed systematically on 1,2 (syn) and 1,3 (anti) tautomeric forms of oxa‐ and thia‐ core‐modified porphyrin isomers, which resulted in a total of 86 structures. The structural and energetic variation in all the isomers were analyzed. In corrphycene, hemiporphycene and porphycene the Z forms are more stable compared to the corresponding E forms in both the anti and syn oxa‐ and thiaporphyrin isomers. In contrast, in the syn isomeric forms of [3.0.1.0], [3.1.0.0] and [4.0.0.0] oxaporphyrins and in both syn and anti forms of thiaporphyrin isomers, Z forms are less stable. The HOMO and LUMO values are both negative and varied in a narrow zone, indicating no dramatic effect on the position of heteroatom substitution on the redox properties. The effect of geometric constraints due to the alteration of meso‐bridge length and the hetero atom disposition in the porphyrin core on the relative stabilities of the isomers is analyzed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007
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