1 Interdisciplinary Nanoscience Center, Faculty of Science, Aarhus University, Aarhus University2 Department of Chemistry, Faculty of Science, Aarhus University, Aarhus University3 University of Warsaw4 Department of Chemistry, Science and Technology, Aarhus University5 University at Buffalo6 Department of Chemistry, Science and Technology, Aarhus University
The QM/MM method is applied to predict the excited triplet structure of a molecule embedded in a crystal. In agreement with experimental observation, it is found that conformation changes on excitation are severely restricted compared with geometry changes predicted for the isolated molecule. The results are of importance for understanding the photophysical properties of molecular solids.
Journal of Physical Chemistry Letters, 2010, Issue 1