Megow, Joerg
How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study
CHEMPHYSCHEM, 16:3101-3107, OCT 5 2015

The computation of dispersive site energy shifts due to van der Waals interaction (London dispersion forces) was combined with mixed quantum-classical methodology to calculate the linear optical absorption spectra of large pheophorbide a (Pheo) dendrimers. The computed spectra agreed very well with the measurements considering three characteristic optical features occurring with increasing aggregate size: a strong line broadening, a redshift, and a low-energy shoulder. The improved mixed quantum-classical methodology is considered a powerful tool in investigating molecular aggregates.

DOI:10.1002/cphc.201500326

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