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• W2753370155 abstract "Based on first-principles calculations, the relationship between molecular packing and charge-transport parameters has been investigated and analysed in detail. It is found that the crystal packing forces in the flexible organic molecule 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone ( A ) can apparently overcome the dynamic intramolecular rotations and the intramolecular steric repulsion, effectively enhancing the molecular rigidity and decreasing the internal reorganization energy. The conducting properties of A have also been simulated within the framework of hopping models, and the calculation results show that the intrinsic electron mobility in A is much higher than the corresponding intrinsic hole mobility. These theoretical investigations provide guidance for the efficient and targeted control of the molecular packing and charge-transport properties of organic small-molecule semiconductors and conjugated polymeric materials." @default.
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• W2753370155 date "2017-09-01" @default.
• W2753370155 modified "2023-10-16" @default.
• W2753370155 title "Charge-transport properties of 4-(1,2,2-triphenylvinyl)aniline salicylaldehyde hydrazone: tight-packing induced molecular `hardening'" @default.
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• W2753370155 doi "https://doi.org/10.1107/s2052252517010685" @default.
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