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How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum–Classical Study
Author(s) -
Megow Jörg
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500326
Subject(s) - van der waals force , spectral line , chemistry , absorption spectroscopy , quantum , absorption (acoustics) , molecular physics , dispersion (optics) , chemical physics , atomic physics , physics , quantum mechanics , molecule , optics , organic chemistry
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.