TY  - JOUR
A1  - Megow, Jörg
T1  - How Van der Waals Interactions Influence the Absorption Spectra of Pheophorbide a Complexes: A Mixed Quantum-Classical Study
JF  - ChemPhysChem : a European journal of chemical physics and physical chemistry
N2  - 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.
KW  - dispersion
KW  - electrostatic interactions
KW  - mixed quantum-classical methodology
KW  - optical spectra
KW  - supramolecular chemistry
Y1  - 2015
U6  - https://doi.org/10.1002/cphc.201500326
SN  - 1439-4235
SN  - 1439-7641
VL  - 16
IS  - 14
SP  - 3101
EP  - 3107
PB  - Wiley-VCH
CY  - Weinheim
ER  -