How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study
- 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.
Author details: | Jörg MegowGND |
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DOI: | https://doi.org/10.1002/cphc.201500326 |
ISSN: | 1439-4235 |
ISSN: | 1439-7641 |
Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/26275373 |
Title of parent work (English): | ChemPhysChem : a European journal of chemical physics and physical chemistry |
Publisher: | Wiley-VCH |
Place of publishing: | Weinheim |
Publication type: | Article |
Language: | English |
Year of first publication: | 2015 |
Publication year: | 2015 |
Release date: | 2017/03/27 |
Tag: | dispersion; electrostatic interactions; mixed quantum-classical methodology; optical spectra; supramolecular chemistry |
Volume: | 16 |
Issue: | 14 |
Number of pages: | 7 |
First page: | 3101 |
Last Page: | 3107 |
Funding institution: | Deutsche Forschungsgemeinschaft [ME 4215/2-1] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
Peer review: | Referiert |