A CONCEPTUAL DFT STUDY OF THE CHEMICAL REACTIVITY OF MAGNESIUM OCTAETHYLPORPHYRIN (MgOEP) AS PREDICTED BY THE MINNESOTA FAMILY OF DENSITY FUNCTIONALS

A CONCEPTUAL DFT STUDY OF THE CHEMICAL REACTIVITY OF MAGNESIUM OCTAETHYLPORPHYRIN (MgOEP) AS PREDICTED BY THE MINNESOTA FAMILY OF DENSITY FUNCTIONALS

The Minnesota family of density functionals has been assessed for the calculation of the molecular structure and electronic properties of a Mg(II)-porphyrin, namely Magnesium Octaethylporphyrin (MgOEP). Several global descriptors arising from Conceptual DFT have been calculated through a ΔSCF proced...

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Bibliographic Details
Main Authors: Juan Frau, Francisco Muñoz, Daniel Glossman-Mitnik
Format: Article
Language:English
Published: Sociedade Brasileira de Química
Series:Química Nova
Subjects:
Computational Chemistry
Molecular Modeling
Magnesium octaethylporphyrin (MgOEP)
Conceptual DFT
Chemical Reactivity Theory
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000400402&lng=en&tlng=en

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422017000400402&lng=en&tlng=en

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