Publication: SPECTROSCOPIC AND THEORETICAL STUDIES OF PHTHALOCYANINES
All || By Area || By Year| Title | SPECTROSCOPIC AND THEORETICAL STUDIES OF PHTHALOCYANINES | Authors/Editors* | Amanda Senior |
|---|---|
| Where published* | UWO M Sc |
| How published* | Thesis |
| Year* | 2007 |
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| Keywords | phthalocyanines, magnetic circular dichroism spectroscopy, Gaussian |
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| Abstract |
Porphyrinoids are heterocyclic macrocycles made from four pyrrole subunits linked on opposite sides through carbon bridges, which result in an aromatic ring system. This structural motif is involved in significant biological chemistry, including photosynthesis using the chlorophyll molecule and the Fe(IV) heme in the peroxidase, catalase and cytochrome P450 'compound I' intermediates. The related synthetic phthalocyanine compounds find extensive use as dyes and pigments. This work describes the absorption and MCD data of a series of phthalocyanines, involving both highly symmetric and novel reduced symmetry species. Furthermore, the spectroscopic properties of the one-electron oxidized cation radical species are investigated. These data are compared with the results of TD-DFT calculations. The Q band of the neutral [MPc(-2)] and the [MPc(-1)]1+ ð cation radical species are assigned and trends are identified. This is the first report of an energy shift in the "fingerprint" [MPc(-1)]1+ ð cation radical band. A band assignment analysis is discussed with reference to the theoretical calculations. |
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