Constrained Excited-State Structure in Molecular Crystals by Means of the QM/MM Approach: Toward the Prediction of Photocrystallographic Results

• DOI: 10.1021/jz100809q
• Publication Date: 2010-07-22T12:12:34Z
• Authors: Radosław Kamiński; Mette S. Schmøkel; Philip Coppens
• Keywords: Crystal (programming language); QM/MM

The QM/MM method is applied to predict the excited triplet structure of a molecule embedded in crystal. In agreement with experimental observation, it found that conformation changes on excitation are severely restricted compared geometry predicted for isolated molecule. results importance understanding photophysical properties molecular solids.