In pursuit of negative Fukui functions: Examples where the highest occupied molecular orbital fails to dominate the chemical reactivity

Journal of Molecular Modeling

Volumn 19, Issue 7, 2013, Pages 2779-2783

  Echegaray, Eleonora ^a,b   Cárdenas, Carlos ^a,c   Rabi, Sandra ^a   Rabi, Nataly ^a   Lee, Sungmin ^a   Zadeh, Farnaz Heidar ^a   Toro Labbe, Alejandro ^b   Anderson, James S M ^a   Ayers, Paul W ^a  

^a MCMASTER UNIVERSITY   (Canada)

^b PONTIFICIA UNIVERSIDAD CATÓLICA DE CHILE   (Chile)

^c UNIVERSITY OF CHILE   (Chile)

Author keywords

Conceptual density functional theory; Frontier effective for reaction; Fukui function; Orbital relaxation; Redox induced electron transfer

Indexed keywords

CHEMICAL REACTION; CHEMICAL STRUCTURE; CHEMICAL, PHYSICAL AND MATHEMATICAL PHENOMENA; CONFERENCE PAPER; ELECTRON; FUKUI FUNCTION; HIGHEST OCCUPIED MOLECULAR ORBITAL; LEISURE; MOLECULE; PRIORITY JOURNAL;

ELECTRONS; GUANIDINE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDATION-REDUCTION;

EID: 84879785879     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-012-1637-3     Document Type: Conference Paper

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