Theoretical Characteristics of Metalloporphyrins (OEP) M (CH3) (M=Al, Ga, In and Tl)

Lepetit MB; Kabbaj OK; Zrineh A

Abstract

Theoretical Characteristics of Metalloporphyrins (OEP) M (CH3) (M=Al, Ga, In and Tl)

Author(s): Lepetit MB, Kabbaj OK, Zrineh A

A theoretical study of metalloporphyrins molecules (OEP) M (CH3) (M=Al, Ga, In and Tl) are brought to a few experimental data and to give background for future development of these complexes. The Quantum Chemistry Program (ORCA) program package based on Density Functional Theory (DFT) and Time-dependent Density Functional Theory (TDDFT) for transitions at the B3LYP level with ANO 2ζ+P base was used for calculations and determination of structural properties, electronic properties and orbitals with associated electronic transitions. A structural, energy and orbital analysis was performed to study the interactions between metal and porphyrinic macrocycle, to establish different electronic transitions to understand the influence of the metal’s nature. The results obtained are in good accord with some previous theoretical results and experimental investigations.

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