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Is excited state intramolecular proton transfer frustrated in 10-hydroxy-11H-benzo[b]fluoren-11-one?
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2019-11-02 , DOI: 10.1016/j.saa.2019.117734 Dapeng Yang 1 , Tianjie Zhang 2 , Xiaoyan Song 2 , Haiyan Gao 2
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2019-11-02 , DOI: 10.1016/j.saa.2019.117734 Dapeng Yang 1 , Tianjie Zhang 2 , Xiaoyan Song 2 , Haiyan Gao 2
Affiliation
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Recently, Piechowska and coworker found that hydroxybenzofluorenone 10-hydroxy11H-benzo[b]fluoren-11-one (10-HHBF) does not show dual fluorescence, which is in contrast to its well-known analogue 1-hydroxy-11H-benzo[b]fluoren-11-one (1-HHBF) [Dyes Pigm. 2019, 165, 346-353.]. Based on the increased donor-acceptor distance and the lower stability of the excited state tautomer of former, they believe that different from 1-HHBF, ESIPT is not occurring in 10-HHBF. In the preset work, in order to clarify whether ESIPT would take place in 10-HHBF, we have optimized the four-state geometrical structures (ground state S0, first singlet excited state S1, transition state S1-TS and after proton transfer S1-PT), carried out the Natural Population Analysis and scanned the ground-state and excited-state potential energy curves of 1-HHBF and 10-HHBF at TD-CAM-B3LYP/6-311 + g(2d,2p)/IEFPCM (cyclohexane) theory level. It is found that ESIPT should take place in both 1-HHBF and 10-HHBF and the Gibbs free energy diagram further indicates that the ESIPT process is more favorable in 10-HHBF than in 1-HHBF.
中文翻译：
激发态的分子内质子转移在10-羟基-11H-苯并[b]芴-11酮中是否受阻？
Piechowska及其同事最近发现，羟基苯并芴酮10-羟基11H-苯并[b]芴-11-一（10-HHBF）不会显示双重荧光，这与其众所周知的类似物1-羟基-11H-苯并[ b] fluor-11--11-（1-HHBF）[染料 2019，165，346-353。]。基于增加的供体-受体距离和前者的激发态互变异构体的较低稳定性，他们认为与1-HHBF不同，ESIPT在10-HHBF中不发生。在预设工作中，为了阐明ESIPT是否会在10-HHBF中发生，我们优化了四态几何结构（基态S0，第一单重态激发态S1，过渡态S1-TS以及质子转移后S1- PT），进行了自然种群分析并在TD-CAM-B3LYP / 6-311 + g（2d，2p）/ IEFPCM（环己烷）理论下扫描了1-HHBF和10-HHBF的基态和激发态势能曲线等级。发现ESIPT应该在1-HHBF和10-HHBF中同时发生，吉布斯自由能图进一步表明，在10-HHBF中，ESIPT过程比在1-HHBF中更有利。
更新日期：2019-11-04
中文翻译：
激发态的分子内质子转移在10-羟基-11H-苯并[b]芴-11酮中是否受阻？
Piechowska及其同事最近发现，羟基苯并芴酮10-羟基11H-苯并[b]芴-11-一（10-HHBF）不会显示双重荧光，这与其众所周知的类似物1-羟基-11H-苯并[ b] fluor-11--11-（1-HHBF）[染料 2019，165，346-353。]。基于增加的供体-受体距离和前者的激发态互变异构体的较低稳定性，他们认为与1-HHBF不同，ESIPT在10-HHBF中不发生。在预设工作中，为了阐明ESIPT是否会在10-HHBF中发生，我们优化了四态几何结构（基态S0，第一单重态激发态S1，过渡态S1-TS以及质子转移后S1- PT），进行了自然种群分析并在TD-CAM-B3LYP / 6-311 + g（2d，2p）/ IEFPCM（环己烷）理论下扫描了1-HHBF和10-HHBF的基态和激发态势能曲线等级。发现ESIPT应该在1-HHBF和10-HHBF中同时发生，吉布斯自由能图进一步表明，在10-HHBF中，ESIPT过程比在1-HHBF中更有利。
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