硼酸
Crystal(编程语言)
分子
磷光
激发态
单重态
材料科学
吸收(声学)
晶体结构
结晶学
化学
物理
原子物理学
光学
荧光
有机化学
计算机科学
程序设计语言
作者
Haoyue Zheng,Peisheng Cao,Yanying Wang,Xiaomei Lü,Peng Wu
出处
期刊:Angewandte Chemie
[Wiley]
日期:2023-01-01
卷期号:62 (7): e202218487-e202218487
被引量:2
标识
DOI:10.1002/anie.202218487
摘要
In this Research Article, wrong crystal data of boric acid (CCDC 1500066) were used for theoretical calculations. All theoretical calculations were now redone with the correct crystal data (ICSD 24711). Most of the theoretical data are similar (Figure 2 B, Figure 2 D and Figure 2 E). For the calculated R values (Figure 2 G), the data are different (but the trends similar), which can be ascribed to the geometry optimization procedure. Here, the newly optimized geometries are displayed (Figure 2 G) and calculated, yielding higher energy of T1 than in previous results. Although the exact R values are substantially different due to the change of ΔEST ( ), the trend is consistent with our description, namely, the R values of both Sn → Tn (1) and T1 → S0 (2) transitions decrease with the increasing number of packed BA molecules. Therefore, these corrections do not affect the conclusions of the published work. The authors sincerely apologize for this error. (B) Crystalline structure of BA (from ICSD 24711) showing the molecular packing of boric acid; (D) electron and hole map of the excited singlet state of packed BA (green: electron; blue: hole) showing the character of n→σ* transitions; (E) theoretical absorption profiles of the packed BA structures; (G) calculated R values of the packed BA molecules (n=1, 2, 4).
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