有机分子体系中的能量池上转换
Energy Pooling Upconversion in Organic Molecular Systems
摘要：
结合分子量子电动力学、微扰理论和从头计算，建立了一种能够估算有机分子组装体中三体单重态上转换速率的计算方法。该方法被应用于量化的条件下，这种弛豫速率，称为能量池，成为有意义的两个测试系统：芪-荧光素和hexabenzoconorene-oligothiophene。两者都表现出低的分子内转化率，但存在分子间构型，其中当与更常规的弛豫途径竞争时，汇集效率至少为90%。对于芪-荧光素，结果与早期实验研究中产生的数据一致。运用这些模型系统促进了一套设计规则的发展，优化能源集中。
英文摘要：
A combination of molecular quantum electrodynamics, perturbation theory, and ab initio calculations was used to create a computational methodology capable of estimating the rate of 3-body singlet upconversion in organic molecular assemblies. The approach was applied to quantify the conditions under which such relaxation rates, known as energy pooling, become meaningful for two test systems: stilbene-fluorescein and hexabenzocoronene-oligothiophene. Both exhibit low intra-molecular conversion but inter-molecular configurations exist in which pooling efficiency is at least 90\% when placed in competition with more conventional relaxation pathways. For stilbene-fluorescein, the results are consistent with data generated in an earlier experimental investigation. Exercising these model systems facilitated the development of a set of design rules for the optimization of energy pooling.
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