Correction to “Modeling and Characterization of Exciplexes in Photoredox CO 2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy”
Correction to “Modeling and Characterization of Exciplexes in Photoredox CO 2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy”
复制标题
修正“光氧化还原 CO 2 还原中激基复合物的建模和表征：来自量子化学和荧光光谱的见解”
DOI：
10.1021/acs.jpca.3c00590
复制
发表时间：
2023
期刊：
影响因子：
--
通讯作者：
Mallikarjun Sharada, Shaama
中科院分区：
文献类型：
--
作者：
Kron, Kareesa J.;Hunt, Jonathan Ryan;Dawlaty, Jahan M.;Mallikarjun Sharada, Shaama
文章第2323页（图4（a））中报告的α-3* 结构不正确，因为TDDFT优化程序遵循的模式不同于第一激发态。使用ω B 97 X-D/def 2-TZVP理论水平遵循正确模式，得到图1（a）中报告的结构，这是对文章中图4的修正。我们感谢乔治巴富尔Pipim和教授安娜Krylov（南加州大学）指出并纠正错误。文章（第2321页）基于基态偶极矩和不正确的几何结构引起的溶剂化色移，证明了选择B3 LYP-D3代替ω B 97 X-D优化ω-3* 和ω-4* 的合理性。在此校正中，我们报告了正确结构的激发态偶极矩（使用激发态分析获得），使用表1中的B3 LYP-D3/6- 311 G ** 和ω B 97 X-D/def 2-TZVP理论水平进行了优化。一致
The structure of OPP-3* reported in pg. 2323 (Figure 4 (a)) of the article is incorrect because the TDDFT optimization routine followed a mode other than the first excited state. Following the correct mode using the ωB97X-D/def2-TZVP level of theory leads to the structure reported in Figure 1 (a), a correction to Figure 4 in the article. We are grateful to George Baffour Pipim and Prof. Anna Krylov (USC) for pointing out and correcting the error.The choice of B3LYP-D3 for optimization of OPP-3* and OPP-4* instead of ωB97X-D was justified in the article (pg. 2321) based on ground state dipole moments and solvatochromic shifts arising from the incorrect geometry. In this correction, we report excited state dipole moments (obtained using excited state analysis) for the correct structures, optimized using both B3LYP-D3/6-311G** and ωB97X-D/def2-TZVP levels of theory in Table 1. Consistent