4.8 Article

The Conformational Dynamics of the Ligands Determines the Electronic Circular Dichroism of the Chiral Au38(SC2H4Ph)24 Cluster

期刊

JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 14, 期 7, 页码 1941-1948

出版社

AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.2c03923

关键词

-

向作者/读者索取更多资源

The effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of chiral Au-38(SC2H4Ph)(24) clusters are investigated. ECD spectra are calculated using the first principle polTDDFT approach on a series of conformations extracted from MD simulations, and weighted to predict the final spectrum. The results show the importance of considering conformational effects in ECD modeling of chiral nanoclusters.
Effects of the conformational dynamics of 2-PET protective ligands on the electronic circular dichroism (ECD) of the chiral Au-38(SC2H4Ph)(24) cluster are investigated. We adopt a computational protocol in which ECD spectra are calculated via the first principle polTDDFT approach on a series of conformations extracted from MD simulations by using Essential Dynamics (ED) analysis, and then properly weighted to predict the final spectrum. We find that the experimental spectral features are well reproduced, whereas significant discrepancies arise when the spectrum is calculated using the experimental X-ray structure. This result unambiguously demonstrates the need to account for the conformational effects in the ECD modeling of chiral nanoclusters. The present procedure proved to be able of capturing the essential conformational features of the dynamic Au-38(SC2H4Ph)(24) system, opening the possibility to model the ECD of soluble chiral nanoclusters in a realistic way.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.8
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据