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Barry Moore II and Prof. Jochen Autschbach Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling ChemistryOpen 1

Version of Record online: 21 AUG 2012 | DOI: 10.1002/open.201200020

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Tune it! Time dependent density functional theory (TDDFT) calculations were performed to study the exciton coupling circular dichroism (CD) of tetraphenylporphyrin (TPP). Calculated TDDFT data were used as input for a ‘matrix-method’ dipole coupling model. A TPP dimer model was set up to reproduce the exciton CD of a brevetoxin derivative with TPP substituents at a spatial separation of >40 Å.

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