在NiC3中协调诱导的债券减弱:实验和理论调查
Zhiling Liu1, Yonghong Yan1, Yufeng Yang1
1School of Chemical and Material Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials, the Ministry of Education, Shanxi Normal University, No. 339, Taiyu Road, Taiyuan, Shanxi 030031, People's Republic of China.
The Journal of chemical physics
|September 18, 2023
概括
研究人员使用光电子光谱学和理论研究了碳化 (NiC3) 集群. 他们发现线性和扇形结构存在,扇形异构体由于侧向协调而表现出较弱的键.
科学领域:
- 物理化学 物理化学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 过渡金属碳化物在催化和材料科学中至关重要.
- 了解小型金属碳化物的结构和结合是预测它们的性质的关键.
研究的目的:
- 为了研究碳化物离子和中性 (NiC3-/0) 的几何和化学结合特性.
- 为了确定不同NiC3异构体的相对稳定性和结构特征.
主要方法:
- 质量选择的光电速图成像光谱.
- 密度函数理论 (DFT) 的计算.
主要成果:
- 实验证据证明线性和风扇式NiC3结构的共存.
- DFT计算证实了集群光束中两种异构体的种群.
- 对比分析显示,侧向协调削弱了风扇状异构体中的键.
结论:
- 这项研究阐明了NiC3.3的结构多样性和结合细微差别.
- 研究结果提供了关于结构如何影响过渡金属碳化物的反应性的见解.
相关概念视频
Valence Bond Theory
8.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.7K
Bonding in Metals
47.5K
Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
47.5K
Chemical Bonds
16.7K
Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons...
16.7K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)
1.1K
Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the...
1.1K
Coordination Compounds and Nomenclature
21.5K
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...
21.5K
Bond Energies and Bond Lengths
25.3K
Stable molecules exist because covalent bonds hold the atoms together. The strength of a covalent bond is measured by the energy required to break it, that is, the energy necessary to separate the bonded atoms. Separating any pair of bonded atoms requires energy — the stronger a bond, the greater the energy required to break it.
25.3K


