First- and second-row transition metal oxa-aza macrocyclic complexes: A DFT study of an octahedral conformation

Journal of Molecular Modeling

Volumn 18, Issue 7, 2012, Pages 3243-3253

  Lima, Francisco C A ^a   Viana, Rommel B ^b   Da Silva, Thais T ^c   Wardell, Solange M S V ^d   Do Filho, Armando P Nascimento ^c   Carneiro, José Walkimar M ^c   Comar Jr , Moacyr ^e   Da Silva, Albérico B F ^b  

^a UNIVERSIDADE ESTADUAL DO PIAUÍ   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

^c FLUMINENSE FEDERAL UNIVERSITY   (Brazil)

^d INSTITUTO OSWALDO CRUZ   (Brazil)

^e FEDERAL UNIVERSITY OF SÃO JOÃO DEL REI   (Brazil)

Author keywords

Binding energy; Charge decomposition analysis; Covalent interactions; Ionic interactions; Oxa aza macrocycles; Transition metal cations

Indexed keywords

CATION; COBALT; IRON; MACROCYCLIC COMPOUND; NICKEL; NITROGEN; OXYGEN; PALLADIUM; RHODIUM; RUTHENIUM;

ARTICLE; BINDING KINETICS; CHEMICAL BINDING; CHEMICAL BOND; COMPLEX FORMATION; CONFORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENERGY; LIGAND BINDING; MATHEMATICAL ANALYSIS; PHASE TRANSITION; PRIORITY JOURNAL;

COORDINATION COMPLEXES; IONS; LIGANDS; MACROCYCLIC COMPOUNDS; MODELS, MOLECULAR; TRANSITION ELEMENTS;

EID: 84864654095     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1323-x     Document Type: Article

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