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Single Dibenzoterrylene Molecules in an Anthracene Crystal: Main Insertion Sites
Author(s) -
Nicolet Aurélien A. L.,
Bordat Patrice,
Hofmann Clemens,
Kol'chenko Mikhail A.,
Kozankiewicz Boleslaw,
Brown Ross,
Orrit Michel
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200700340
Subject(s) - anthracene , dipole , molecule , principal axis theorem , chemistry , annealing (glass) , molecular dynamics , single crystal , crystallography , molecular physics , chemical physics , materials science , computational chemistry , photochemistry , organic chemistry , geometry , mathematics , composite material
We present a spectroscopic study of the properties of the two principal insertion sites (at 785.1 and 794.3 nm) of single dibenzoterrylene molecules in anthracene single crystals at cryogenic temperatures. We measured the temperature dependence of the line width, the orientation of the transition dipole moments, and the Stark effect. We performed molecular dynamics simulations, which show that one dibenzoterrylene molecule preferably replaces three anthracene molecules. From simulated annealing, we derive the molecular conformations in the most stable insertion sites and the orientations of the transition dipole moments. The good agreement between the spectroscopic results and the simulations allows us to propose unambiguous structures for the two principal spectroscopic sites.