Refine the evaluation of photophysical properties of organometallic chromophores under confined molecular crystal conditions

Shi-Ping Wang,Xin-Zhao Wu,Si-Min Kong,Fu-Quan Bai,Hong-Xing Zhang

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy（2022）

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摘要

•A cheap and widely applicable method -- background charge method is proposed.•The calculation accuracy of the spectral properties of the complexes under crystallization condition is improved.•The difference of properties caused by different crystal types of single molecule was analyzed accurately.

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关键词

Crystal structure,Phosphorescence properties,Background charge,Reorganization energy,Charge transfer characters

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