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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.

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Metadaten
Author details:Jörg MegowGND
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
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