Quantum chemical DFT study of the interaction between molecular oxygen and FeN4 complexes, and effect of the macrocyclic ligand

Journal of Molecular Modeling

Volumn 20, Issue 3, 2014, Pages

  Silva, Adilson Luís Pereira ^a   De Almeida, Luciano Farias ^a   Marques, Aldaléa Lopes Brandes ^b   Costa, Hawbertt Rocha ^b   Tanaka, Auro Atsushi ^b   Da Silva, Albérico Borges Ferreira ^c   De Jesus Gomes Varela, Jaldyr ^b  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

^b FEDERAL UNIVERSITY OF MARANHÃO   (Brazil)

^c UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Back donation; DFT; Iron complexes; Molecular oxygen

Indexed keywords

ANNULENE DERIVATIVE; IRON COMPLEX; LIGAND; MACROCYCLIC COMPOUND; OXYGEN;

ARTICLE; CHEMICAL BINDING; CHEMICAL BOND; DENSITY; DENSITY FUNCTIONAL THEORY; ENERGY; MOLECULAR DYNAMICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY;

EID: 84894278083     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-014-2131-x     Document Type: Article

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