【摘 要】
：
The crystal structures and the visible light absorption properties of 3,4:9,10-perylene tetracarboxylic acid bisimide (PBI) derivates are investigated theoretic
【机 构】
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Beijing National Laboratory for Molecular Sciences(BNLMS), State Key Laboratory of Molecular Reactio
【出 处】
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2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
The crystal structures and the visible light absorption properties of 3,4:9,10-perylene tetracarboxylic acid bisimide (PBI) derivates are investigated theoretically.Dispersioncorrected density functional theory has provided potential energy surfaces of PBI dimers showing several energetically low-lying minima,which corresponds well with the packing of different PBI dyes in the solid state.The PESs of PBI derivates dimers are also calculated.The minimum structures of the PESs are best explained by electrostatic interactions and steric hindrance.Furthermore,a method is introduced,based on time-dependent Hartree-Fock (TD-HF) excitation energies calculated for PBI dimmers,which reproduces extremely well the photon energies at the absorption maxima of PBI pigments.
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