Theoretical Characteristics of Metalloporphyrins (OEP) M (CH 3 ) (M=Al, Ga, In and Tl)

International audience A theoretical study of metalloporphyrins molecules (OEP) M (CH 3) (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 The...

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Bibliographic Details
Main Authors: Lepetit, M.-B., Kabbaj, O.K., Zrineh, A.
Other Authors: Théorie de la Matière Condensée (TMC ), Institut Néel (NEEL), Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes 2016-2019 (UGA 2016-2019 )-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP )-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes 2016-2019 (UGA 2016-2019 ), Institut Laue-Langevin (ILL), ILL, Université Mohammed V
Format: Article in Journal/Newspaper
Language:English
Published: HAL CCSD 2017
Subjects:
Density Functional Theory (DFT)
Quantum chemical calculations
Quantum Chemistry Program (ORCA)
Metalloporphyrins complexes
[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Orca
Online Access:https://hal.archives-ouvertes.fr/hal-01701708
https://hal.archives-ouvertes.fr/hal-01701708/document
https://hal.archives-ouvertes.fr/hal-01701708/file/Der_Pharma_Chemica_9_p80.pdf
Description
Summary:International audience A theoretical study of metalloporphyrins molecules (OEP) M (CH 3) (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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