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• W2012676110 abstract "Abstract Expanded porphyrins : The electronic excited states of two forms of meso ‐hexakis(pentafluorophenyl)‐substituted gold(III) hexaphyrin(1.1.1.1.1.1), such as that depicted, have been investigated by density functional calculations and magnetic circular dichroism spectroscopy to assign their low‐energy excited singlet states. magnified image The electronic excited states of two forms of meso ‐hexakis(pentafluorophenyl)‐substituted gold(III) hexaphyrin(1.1.1.1.1.1) have been investigated by density functional calculations and magnetic circular dichroism (MCD) spectroscopy, in order to assign their low‐energy excited singlet states. We found that the perimeter model can be successfully applied to the interpretation of the electronic states. In the case of the neutral forms ( Au 2 ‐N , Au‐N ), the absorption bands observed in the NIR and visible region can be assigned to π–π* transitions referred to as the L and B bands, respectively, analogous to the Q and Soret bands of regular porphyrins. In marked contrast with the neutral forms, the absorption bands of the reduced forms ( Au 2 ‐R and Au‐R ) are attributed to π–π* transitions involving six frontier molecular π orbitals. By applying the 4 N ‐electron perimeter model, the six orbitals are labeled as h − , h + , s − , s + , l − , and l + , while the observed absorption bands can be assigned to the S, N 1 , N 2 , P 1 , and P 2 transitions, in order of increasing energy." @default.
• W2012676110 created "2016-06-24" @default.
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• W2012676110 date "2009-03-26" @default.
• W2012676110 modified "2023-10-18" @default.
• W2012676110 title "Application of the Perimeter Model to the Assignment of the Electronic Absorption Spectra of Gold(III) Hexaphyrins with [4<i>n</i>+2] and [4<i>n</i>] π-Electron Systems" @default.
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• W2012676110 doi "https://doi.org/10.1002/chem.200801742" @default.
• W2012676110 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19212986" @default.
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