封面：碱金属离子（Li+, Na+, K+， Rb+和Cs+）内嵌环[18]碳的结构和光学性质（chemphysichem 11/2025）

IF 2.2 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemphyschem Pub Date : 2025-06-03 DOI:10.1002/cphc.202581101

Yang Xiao, Xia Wang, Xiufen Yan, Zeyu Liu, Mengdi Zhao, Tian Lu

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引用次数: 0

摘要

前盖为环[18]碳（C18）内外络合碱金属离子（M+ = Li+, Na+, K+, Rb+, Cs+）理论设计的十种配合物之一，分别称为M+@C18in和M+@C18out。采用精确（时变）密度泛函理论计算，研究了碱金属的原子序数对M+@C18in内嵌配合物的结构、结合相互作用、电子吸收光谱和分子（超）极化率的影响。研究文章中可以找到更多信息通过z . Liu m .赵陆t .和同事(DOI: 10.1002 / cphc.202500009)。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Front Cover: Structure and Optical Properties of Alkali-Metal Ion (Li+, Na+, K+, Rb+, and Cs+) Endohedral Cyclo[18]carbon (ChemPhysChem 11/2025)

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Front Cover: Structure and Optical Properties of Alkali-Metal Ion (Li+, Na+, K+, Rb+, and Cs+) Endohedral Cyclo[18]carbon (ChemPhysChem 11/2025)

The Front Cover shows one of ten complexes theoretically designed by cyclo[18]carbon (C₁₈) inside and outside complexing alkali-metal ion (M⁺ = Li⁺, Na⁺, K⁺, Rb⁺, and Cs⁺), respectively referred to as M⁺@C₁₈ⁱⁿ and M⁺@C₁₈^out. The effects of the atomic number of the alkali metal on structure, binding interaction, electronic absorption spectrum, and molecular (hyper)polarizability of the endohedral complexes M⁺@C₁₈ⁱⁿ were studied by using accurate (time-dependent) density functional theory calculations. More information can be found in the Research Article by Z. Liu, M. Zhao, T. Lu and co-workers (DOI: 10.1002/cphc.202500009).

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来源期刊

Chemphyschem 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

3.40%

发文量

425

审稿时长

1.1 months

期刊介绍： ChemPhysChem is one of the leading chemistry/physics interdisciplinary journals (ISI Impact Factor 2018: 3.077) for physical chemistry and chemical physics. It is published on behalf of Chemistry Europe, an association of 16 European chemical societies. ChemPhysChem is an international source for important primary and critical secondary information across the whole field of physical chemistry and chemical physics. It integrates this wide and flourishing field ranging from Solid State and Soft-Matter Research, Electro- and Photochemistry, Femtochemistry and Nanotechnology, Complex Systems, Single-Molecule Research, Clusters and Colloids, Catalysis and Surface Science, Biophysics and Physical Biochemistry, Atmospheric and Environmental Chemistry, and many more topics. ChemPhysChem is peer-reviewed.