Volume 43, Issue 5
Chin. J. Struct. Chem. 第5期共收录10篇文章(1篇News & Views，1篇Highlight，1篇Perspective，4篇Short Communication，2篇Article，1篇Review)。内容涉及环化催化、CO2还原、H2O光分解、电池、芳香性逆转、甲烷燃烧、无机簇化物分类、聚合物体系粗粒度模拟等研究。
感谢作者、编委与审稿专家的大力支持。敬请各位专家和同行阅读分享与批评指正！
2024年开始，CJSC文章可在Elsevier网站免费阅读下载全文。
封面文章
香港科技大学林振阳教授论文——A classification scheme for inorganic cluster compounds based on their electronic structures and bonding characteristics
在本期封面文章中，香港科技大学林振阳教授基于电子结构的特征提出一种无机簇分类新方案，将无机簇化合物分成五类: Jellium簇、Wadian簇、电子精确簇、p-给体配位的金属-金属键簇和反铁磁耦合高自旋金属簇。传统思维通常考虑几何结构，但同样几何结构的无机簇化合物可显示出不同的物质性质。本文提出的分类方案对无机簇化合物的理解引进了新思想、新概念，让研究人员可以深入探索电子结构与物质性质的关系，从而进一步推动新材料设计、高效催化体系发展和其他应用的纵深研究。
01
News & Views
Water-oxidation intermediates enabling electrochemical propylene epoxidation
Yang Yang, Jing-Li Luo, Xian-Zhu Fu*
Chin. J. Struct. Chem., 2024, 43, 100269
☑ PdPtOx/C catalyst on a gas-diffusion electrode for propylene epoxidation in sole-water solvent exhibits an average Faradaic efficiency of 60% at a potential of 1.65 V (vs. SHE).
☑ PdPtOx/C 催化剂在气体扩散电极上进行丙烯环氧化反应，在 1.65 V电位 (vs. SHE)下的平均法拉第效率为 60%。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100269
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02
Highlight
Capturing carbon dioxide from air by using amine-functionalized metal-organic frameworks
Jian Yang, Guang Yang, Zhijie Chen*
Chin. J. Struct. Chem., 2024, 43, 100267
☑ Two different strategies to amine-functionalization on MOF-808 achieve remarkable CO2 uptake capacity.
☑ 在 MOF-808 上进行胺功能化的两种不同策略实现了显著的二氧化碳吸收能力。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100267
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03
Perspective
Layered vanadium oxides: Promising cathode materials for calcium-ion batteries
Yuhan Wu*, Qing Zhao, Zhijie Wang
Chin. J. Struct. Chem., 2024, 43, 100271
☑ LVOs are feasible as Ca2+ host materials, and it is suggested that LVOs should be further modified and directly applied to CIB to achieve the improvement of CIB.
☑ LVOs作为Ca2+主体材料可行，建议进一步改性LVOs，将其直接应用于CIB，以实现CIB的改进。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100271
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04
Short Communication
Theoretical study of aromaticity reversal in dimethyldihydropyrene derivatives
Fangwen Peng, Zhen Luo*, Yingjin Ma*, Haibo Ma*
Chin. J. Struct. Chem., 2024, 43, 100273
☑ DHP systems undergo aromatic reversal when excited from the ground to the excited state. The introduction of conjugated side-chain groups results in aromatic reduction in the ground state and the easier formation of radical analogs during excitation.
☑ DHP系统由基态激发到激发态时，会经历芳香性逆转。引入共轭侧链基团后，在基态下会发生芳香族还原，且在激发过程中更容易形成自由基类化合物。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100273
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05
Short Communication
The microscopic formation mechanism of O+H2 products from photodissociation of H2O
Yubang Li, Xixi Hu*, Daiqian Xie*
Chin. J. Struct. Chem., 2024, 43, 100274
☑ This article added more ab initio points in the O + H2 channel and used the PIP-NN method to fit all points, improving the high-accuracy global coupled PESs of X ̃ and B ̃ states of H2O, which helps better understand the produce of O(1D) + H2(X ̃1~Σg+) from water photodissociation at different wavelengths.
☑ 这篇文章添加了更多的O + H2通道中从头算点，使用PIP-NN方法对所有点进行拟合，改进了H2O的X̃和B̃态的高精度全局耦合PES，有助于更好地理解不同波长下水光解产生的O(1D) + H2(X̃1~Σg+)过程。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100274
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06
Short Communication
Rational design and synthesis of a uranyl-organic hybrid for X-ray scintillation
Jingqi Ma, Huangjie Lu*, Junpu Yang, Liangwei Yang, Jian-Qiang Wang, Xianlong Du*, Jian Lin*
Chin. J. Struct. Chem., 2024, 43, 100275
☑ In this paper the author explores the potential applications of a range of uranyl-organic hybrids in ionizing radiation detection.
☑ 本文探索了一系列铀酰-有机杂化物在电离辐射检测中的潜在应用。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100275
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07
Short Communication
Inhibition effect of sulfation on Pt/TiO2 catalysts in methane combustion
Fanxin Kong, Hongzhi Wang, Huimei Duan*
Chin. J. Struct. Chem., 2024, 43, 100287
☑ Sulfation of TiO2 supports suppresses the formation and stability of highly reactive Pt2+ species during methane oxidation process, weakens the adsorption of CH4 molecule, and raises activation energy barrier of the first C-H bond, eventually causing a sharp decline in activity.
☑ TiO2载体的硫酸化在甲烷氧化过程中抑制了高反应性Pt2+物种的形成和稳定性，削弱了CH4分子的吸附，提高了第一C-H键的活化能势垒，最终导致活性急剧下降。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100287
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08
Article
Metastability of π-π stacking between the closed-shell ions of like charges
Jiayao Li, Xinru Peng, Shiwei Yin, Changwei Wang*, Yirong Mo*
Chin. J. Struct. Chem., 2024, 43, 100213
☑ The metastability of π-π stacking between closed-shell ions of like charges primarily originates from the electron correlation.
☑ 电荷相近的闭壳离子之间 π-π 堆积的可转移性主要源于电子相关性。
原文链接
https://doi.org/10.1016/j.cjsc.2023.100213
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09
Article
A classification scheme for inorganic cluster compounds based on their electronic structures and bonding characteristics
Zhenyang Lin*
Chin. J. Struct. Chem., 2024, 43, 100254
☑ A novel classification scheme for inorganic cluster compounds is presented based on the characteristics of their electronic structures.
☑ 基于无机团簇化合物的电子结构特性，提出了一种新的分类方案，将无机簇化合物分成五类: Jellium簇、Wadian簇、电子精确簇、p-给体配位的金属-金属键簇和反铁磁耦合高自旋金属簇。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100254
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10
Review
A mini review of the recent progress in coarse-grained simulation of polymer systems
Huimin Gao, Zhuochen Yu, Xuze Zhang, Xiangkun Yu, Jiyuan Xing, Youliang Zhu*, Hu-Jun Qian*, Zhong-Yuan Lu*
Chin. J. Struct. Chem., 2024, 43, 100266
☑ A series of classical coarse-grained models and simulation methods included in GPU-accelerated toolkit large-scale molecular simulation toolkit (GALAMOST), especially the Python-compiled PyGAMD software, are reviewed for polymer research.
☑ 本文评述了 GPU 加速工具包大规模分子模拟工具包 (GALAMOST)，特别是 Python- 编译的 PyGAMD 软件中包含的一系列用于聚合物研究的经典粗粒度模型和模拟方法。
原文链接
https://doi.org/10.1016/j.cjsc.2024.100266
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