Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands

Journal of Molecular Modeling

Volumn 17, Issue 2, 2011, Pages 243-249

  Da Costa, Leonardo Moreira ^a   De Mesquita Carneiro, José Walkimar ^a   Romeiro, Gilberto Alves ^a   Paes, Lilian Weitzel Coelho ^a  

^a FLUMINENSE FEDERAL UNIVERSITY   (Brazil)

Author keywords

Calcium ion; Carbonyl ligands; DFT; Interaction energy; Substituent effect

Indexed keywords

ALKALINE EARTH METAL; AMINE; BENZENE DERIVATIVE; BROMIDE; CALCIUM ION; CARBONYL DERIVATIVE; CATION; CHLORIDE; CYANIDE; FLUORINE; HYDROXIDE; NITROGEN OXIDE; WATER;

ARTICLE; BINDING AFFINITY; CARBONYLATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR INTERACTION; PRIORITY JOURNAL;

EID: 79551601034     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-010-0715-7     Document Type: Article

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