Axial Ligand and Solvent Effects on the O-O Bond Activation in Acylperoxo Complexes of [(Salen)MnIIIL]: MnIV versus MnV Oxo Species

Journal of Physical Chemistry B

Volumn 108, Issue 12, 2004, Pages 3845-3854

  Khavrutskii, Ilja V ^a   Rahim, Robby R ^a   Musaev, Djamaladdin G ^a   Morokuma, Keiji ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; CARRIER CONCENTRATION; CATALYSIS; CHEMICAL BONDS; COMPUTER AIDED ANALYSIS; DISSOCIATION; ENZYMES; ISOMERS; MANGANESE; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; TOLUENE;

AXIAL LIGAND COORDINATION; ENANTIOSELECTIVITY; HOMOLYTIC FRAGMENTS; TRIPLET-QUINTET ENERGY GAP;

OXYGEN;

EID: 1842687876     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0496912     Document Type: Article

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86. Furthermore, it was shown that nonhybrid density functional BPW91 favored low spin states of the acylperoxo complex 2 by 8.5-12.0 kcal/mol relative to hybrid B3LYP, rendering quintet and triplet states of the isomers 2-cis(O,N) and 2-cis(N,O) nearly degenerate in energy. Surprisingly, both nonhybrid BPW91 and hybrid B3LYP functionals predicted similar quartet-doublet energy splitting for the isomers 3-cis(O,N) and 3-cis(N,O) (see ref 23).
87. The present study has revealed that in the case of trans-acylperoxo complexes two stereoisomers exist, namely R-trans and S-trans (Scheme 1). The S-trans isomers are found to be 1-2 kcal/mol higher in energy than R-trans isomers (see Table S1 in Supporting Information), and therefore, both isomers are equally important. However, we believe that their chemistry for the O-O bond cleavage is nearly identical. Therefore, in the following discussion we use only R-trans isomer.
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