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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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DOI

10.1007/bf02538613

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1432-2234

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The influence of molecular solid packings on the p

Authors: ShuangYang Yang Liang Zhao YuAi Duan Yun Geng ZhongMin Su
Publish Date: 2013/07/23
Volume: 132, Issue: 9, Pages: 1377-
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Abstract

The quantum mechanical and quantum mechanical/molecular mechanical methods were employed to investigate the photoluminescence and carrier transport properties of two bowshaped thiophene compounds whose optimized geometries were proved to have large deviation between the singlemolecule and the solidphase models The results show that the molecular packings have large influence on the geometrical structures for both systems but barely affect their energy levels of the frontier molecular orbitals and the reorganization energies thus indicating little effect on the charge transport properties While the obvious blue shifts of absorption and emission spectra in solid phase compared with single molecule are considered to relate with the intermolecular interactions the difference in center thiophene units between two bowshaped compounds induces the decided differences in optoelectronic properties especially in carrier transport abilities

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