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Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is © The Owner Societies 2013 Supplementary Information Theoretical Investigation of Electronic Structure and Charge Transport Property of 9, 10-Distyrylanthracene (DSA) Derivatives with High Solid-State Luminescent Efficiency Lijuan Wang, Bin Xu, Jibo Zhang, Yujie Dong, Shanpeng Wen, Houyu Zhang and Wenjing Tian* State Key Laboratory of Supramolecular Structure and Materials, Jilin University, Changchun 130012, P. R. China *E-mail: wjtian@jlu.edu.cn Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is © The Owner Societies 2013 Hole Electron Figure S1. Contributions of the vibration modes to the relaxation energy in DSA-CN. Hole Electron Figure S2. Contributions of the vibration modes to the relaxation energy in DSA-OCH . 3 Hole Electron Figure S3. Contributions of the vibration modes to the relaxation energy in DSA-TBU. Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is © The Owner Societies 2013 (a) (b) Figure S4. (a) The intermolecular interactions in the crystal of DSA-CN. The nearest intermolecular distance is 4.88 Å.