Abstract
AbstractA theoretical investigation on the structure, stability, and aromaticity of M‐subphthalocyanine (MSubPc; MB, Al, and Ga) was performed at the B3LYP/6‐31+G*//B3LYP/6‐31G* level. The comparison between MSubPc and the corresponding Mphthalocyanine (MPc) was considered. The geometry optimization of the MSubPc shows that in the AlSubPc and GaSubPc, the steric repulsions among the three azacoupled isoindole moieties increase, as to their macrocycles tend to be far from planarity. The binding energies of ClM … aza‐coupled isoindole corrected by the basis set superposition error (BSSE), and the nucleus‐independent chemical shift (NICS) values at the ring center, which are a simple and effective local aromaticity probe, were calculated. The results show that AlSubPc is less stable than both BSubPc and AlPc for larger steric repulsion, smaller binding energy, and weaker aromaticity. In the same way, GaSubPc is less stable than both BSubPc and GaPc. In addition, the ring expansion reactivity occurring in BSubPc was confirmed by the global aromaticity mirrored by the electrophilicity index ω values. Therefore, the AlSubPc and GaSubPc remain unknown, while the corresponding compounds AlPc and GaPc are known experimentally. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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