Using conceptual density functional theory to rationalize regioselectivity: A case study on the nucleophilic ring-opening of activated aziridines

Computational and Theoretical Chemistry

Volumn 1010, Issue , 2013, Pages 11-18

  Berger, Gilles ^a  

^a UNIVERSITÉ LIBRE DE BRUXELLES   (Belgium)

Author keywords

Aziridines; Conceptual DFT; Fukui function; Fukui indices; Population analysis; Reactivity descriptors

Indexed keywords

EID: 84874002596     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.12.029     Document Type: Article

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