Berlin 2012 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 24: Poster: Organic Semiconductors

CPP 24.24: Poster

Mittwoch, 28. März 2012, 11:00–13:00, Poster A

A quantum chemical study of the dependency of absorption properties on meso-substituent conformations of two different corrole NH-tautomers — •Philipp Keck, Wichard J. D. Beenken, Erich Runge, and Martin Presselt — TU Ilmenau, Ilmenau, Germany

Corroles, contracted tetrapyrrolic macrocycles lacking one meso-carbon atom, have emerged as attractive porphyrinoid materials for novel catalysts, antitumor treatment and imaging agents as well as active materials in the design of new sensors and optoelectronic devices. We are focussing on the dependency of the optical properties on meso-substituent conformations of two different tautomers, which were spectroscopically distinguished recently. Therefore, extensive density functional theory studies were performed employing the functional BP86 in conjunction with the "multipole accelerated resolution of the identity" approximation to achieve a linear scaling of the computational effort on the system size.