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Electronic Structure Theory in the Design of Photodynamic
Therapeutics
Kim Baldridge
Prediction of charge distribution between interacting chemical entities is
a major challenge for modern chemistry. Although a wealth of theoretical
work on this subject has been accumulated from the days of Pauling up to
now, experimental data concerning large systems is scarce. We have
recently introduced a ¨molecular Potentiometer~ that provides the means
to obtain such experimental data. Using this device, we show that the
charge flow between a metal center (Ni(II) atom in Bacteriochlorophyll a)
and ligand can be monitored experimentally. At the same time, the system
provides experimental evidence for the theoretical relationship between charge
flow on the one hand and the electronic chemical potential and hardness of
the interacting groups on the other.
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