Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison-Reference-Cited by-同舟云学术

Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison

Published:2011-09-28 Issue:11 Volume:7 Page:3532-3539
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kepenekian Mikael¹²,Calborean Adrian¹,Vetere Valentina¹,Le Guennic Boris²,Robert Vincent²³,Maldivi Pascale¹

Affiliation:

1. SCIB, UMR_E 3 CEA/UJF-Grenoble 1, Laboratoire de Reconnaissance Ionique et Chimie de Coordination, INAC, Grenoble, F-38054, France

2. Université de Lyon, CNRS, Institut de Chimie de Lyon, Ecole Normale Supérieure de Lyon, 15 Parvis René Descartes, 69342 Lyon Cedex 07, France

3. Laboratoire de Chimie Quantique, Institut de Chimie de Strasbourg, UMR7177 CNRS/Université de Strasbourg, 4, rue Blaise Pascal, CS 90032, 67081 Strasbourg-Cedex, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct2004066

Reference86 articles.

1. Manganese porphyrin complexes

2. Trends in metalloporphyrin stereochemistry

3. Porphyrins

4. Metalloporphyrins as models for the cytochromes p-450

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