π-Frontier molecular orbitals in S = 2 ferryl species and elucidation of their contributions to reactivity

Proceedings of the National Academy of Sciences of the United States of America

Volumn 109, Issue 36, 2012, Pages 14326-14331

  Srnec, Martin ^a   Wong, Shaun D ^a   England, Jason ^b   Que, Lawrence ^b   Solomon, Edward I ^a  

^a STANFORD UNIVERSITY   (United States)

^b University of Minnesota   (United States)

Author keywords

Density functional calculations; Excited state potential energy surfaces; Magnetic circular dichroism; Multiconfigurational calculations; Reaction coordinates

Indexed keywords

HYDROGEN; IRON; OXYGEN;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL BOND; CHEMICAL REACTION; CHEMICAL STRUCTURE; CIRCULAR DICHROISM; ELECTROPHILICITY; ENZYME SUBSTRATE; HALOGENATION; HYDROXYLATION; PHASE TRANSITION; PRIORITY JOURNAL;

EID: 84865985206     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1212693109     Document Type: Article

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