AunCln+3- (n ≤ 7) 集群离子的结构和生长途径
Shiyin Xu1, Xinhe Liu1, Yameng Hou1
1State Key Laboratory of Elemento-Organic Chemistry, Frontiers Science Center for New Organic Matter, College of Chemistry, Nankai University, Tianjin, China.
Frontiers in chemistry
|April 22, 2024
概括
这项研究揭示了黄金化物团的稳定结构,确定了平面的曲骨和气友性相互作用. 这些发现为催化和材料化学的黄金集群生长途径提供了洞察力.
科学领域:
- * 无机化学 无机化学
- * 材料科学 材料科学
- * 计算化学 计算机化学
背景情况:
- * 金化物集群在催化和材料化学中至关重要.
- * 由于物种和同位素的多样性,了解它们的分子层次结构是有限的.
- *阐明这些结构是推进相关应用的关键.
研究的目的:
- * 确定黄金化物离子 (AunCln+3-和AunCln+5-) 中最稳定的异构体.
- * 调查这些集群的结构特征和增长途径.
- * 探索气友性相互作用在集群形成和稳定性中的作用.
主要方法:
- *激光消耗/电离质谱仪 (LDI MS) 用于集群生成.
- *密度函数理论 (DFT) 计算使用TPSSh/aug-cc-pVTZ/ECP60MDF进行结构优化.
- * 系统地搜索和分析潜在的异构体和生长途径.
主要成果:
- *确定了平面的曲骨架作为AunCln+3-同位素中最稳定的配置.
- * 发现了一种独特的Au(III) 原子与稳定异构体边缘的四个原子结合在一起.
- * 对于AunCln+3-集群 (n=2-7),提出了四条外热生长途径 (R1-R4),所有这些都涉及有气友性接触.
结论:
- * 气友性相互作用对金化物的生长和稳定性至关重要.
- * 通过终端气友性相互作用驱动的R1路径连接最稳定的同位素.
- *路径R4显示了从Au-Au结合过渡到光友互动,随着集群大小的增加,提供了对催化物种和纳米粒子合成的见解.
相关概念视频
Ionic Crystal Structures
14.3K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.3K
Coordination Number and Geometry
15.7K
For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
15.7K
Metallic Solids
18.4K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.4K
Coordination Compounds and Nomenclature
21.3K
In most main group element compounds, the valence electrons of the isolated atoms combine to form chemical bonds that satisfy the octet rule. For instance, the four valence electrons of carbon overlap with electrons from four hydrogen atoms to form CH4. The one valence electron leaves sodium and adds to the seven valence electrons of chlorine to form the ionic formula unit NaCl (Figure 1a). Transition metals do not normally bond in this fashion. They primarily form coordinate covalent bonds, a...
21.3K
Crystal Field Theory - Octahedral Complexes
26.4K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.4K
Ionic Bonding and Electron Transfer
41.5K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.5K


