Web Release Date: February 26,
Role of the Antenna in Tissue Selective Probes Built of Lanthanide-Organic Chelates
dziorski,
and
Department of Chemistry and Vanderbilt Institute of Chemical Biology, Vanderbilt University, Nashville,
Tennessee 37325, and Institute of Physics, Nicolaus Copernicus University, Toru
, Poland
Received: July 21, 2007
In Final Form: December 3, 2007
Abstract:
The role of the antenna in the process of the host sensitized luminescence of the DOTA cage coordinated
with the Eu ion is investigated. The analysis of the optimal geometries of DOTA modified by several antennas
is based on the results of density functional theory (DFT) calculations. The physical environment of the
luminescence center (the lanthanide ion) is illustrated by charge density maps and described by the values of
the crystal field parameters directly evaluated. The conclusions derived from this theoretical analysis support
earlier observations that antennas attached to the cage play the sole role of harvesting and transferring the
energy to the lanthanide ion, whereas the cage perturbs the symmetry of the environment of the lanthanide
ion, giving rise to the sensitized luminescence. The implications of the separation of the two parts of the
organic chelate, cage and antenna, are discussed within the theoretical models of the energy transfer and of
forced f 
f electric dipole transitions.
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