Electronic properties of the low-lying spin states of dimethylnitrosamine coordinated to Fe(III) heme models: An ab initio study

International Journal of Quantum Chemistry

Volumn 114, Issue 8, 2014, Pages 508-520

  Leitão, Ezequiel F V ^a   Ventura, Elizete ^a   De Santana, Otávio L ^a   Do Monte, Silmar A ^a  

^a FEDERAL UNIVERSITY OF PARAÍBA   (Brazil)

Author keywords

ab initio; dimethylnitrosamine; heme models; spin states

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; ELECTRONIC PROPERTIES; NITROSAMINES; PORPHYRINS; POSITIVE IONS; SPIN DYNAMICS;

AB INITIO; COMPUTATIONAL LEVEL; COORDINATION MODES; DIMETHYLNITROSAMINE; GEOMETRY OPTIMIZATION; HEME MODELS; SINGLE-POINT CALCULATIONS; SPIN STATE;

IRON COMPOUNDS;

EID: 84897595858     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.24595     Document Type: Article

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