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  - 
TY  - JOUR
A1  - Jordan, Thomas
A1  - Fechler, Nina
A1  - Xu, Jingsan
A1  - Brenner, Thomas J. K.
A1  - Antonietti, Markus
A1  - Shalom, Menny
T1  - "Caffeine Doping" of Carbon/Nitrogen-Based Organic Catalysts: Caffeine as a Supramolecular Edge Modifier for the Synthesis of Photoactive Carbon Nitride Tubes
JF  - ChemCatChem : heterogeneous & homogeneous & bio- & nano-catalysis ; a journal of ChemPubSoc Europe
N2  - An alternative method for the structure tuning of carbon nitride materials by using a supramolecular approach in combination with caffeine as lining-agent is described. The self-assembly of the precursor complex consisting of melamine and cyanuric acid can be controlled by this doping molecule in terms of morphology, electronic, and photophysical properties. Caffeine is proposed to insert as an edge-molecule eventually leading to hollow tube-like carbon nitride structures with improved efficiency of charge formation. Compared to the bulk carbon nitride, the caffeine-doped analogue possesses a higher photocatalytic activity for the degradation of rhodamineB dye. Furthermore, this approach is also shown to be suitable for the modification of carbon nitride electrodes.
KW  - caffeine
KW  - carbon nitride
KW  - films
KW  - photocatalysis
KW  - supramolecular chemistry
Y1  - 2015
U6  - https://doi.org/10.1002/cctc.201500343
SN  - 1867-3880
SN  - 1867-3899
VL  - 7
IS  - 18
SP  - 2826
EP  - 2830
PB  - Wiley-VCH
CY  - Weinheim
ER  -