贵族气体与硬币金属碳复合物的定性结合:一项理论研究
Farnaz Yashmin1, Rohan Sharma1, Lakhya J Mazumder1
1Department of Chemistry, Cotton University, Guwahati, India.
Journal of computational chemistry
|November 23, 2023
概括
贵族气体原子与铜,银和黄金的N-异环碳化合物复合物形成dative键. 量子化学计算揭示了这些高贵气体结合金属复合物的稳定性和电子结构.
科学领域:
- 无机化学 无机化学 有机化学
- 计算化学的计算化学
- 物理化学 物理化学
背景情况:
- N-异环碳 (NHCs) 是协调化学中的多功能联体.
- 贵族气体 (Ng) 化合物由于其独特的结合特性而具有根本性的兴趣.
研究的目的:
- 研究贵重气体 (Ng) 结合的N-异环碳酸金属复合物的结构和稳定性 ([NHC-M]+,M = Cu,Ag,Au).
- 阐明金属中心和贵重气体原子之间的相互作用和结合的性质.
主要方法:
- 利用量子化学计算来确定结构和能量特性.
- 计算分离能量,和自由能量变化.
- 采用基于电子密度的描述器来分析结合相互作用.
主要成果:
- 确定了贵重气体结合的[NHC-M]+复合物的稳定性.
- 揭示了贵重气体原子向金属中心的电子捐赠.
- 确定了贵重气体和金属原子之间的原始键的形成.
结论:
- 贵族气体原子可以通过dative键有效地与[NHC-M]+复合体 (M = Cu,Ag,Au) 结合.
- 电子结构支持稳定的贵金属气体相互作用的形成.
- 计算方法为协调复合体中贵重气体的结合提供了宝贵的见解.
相关概念视频
Valence Bond Theory
8.6K
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...
8.6K
Metal-Ligand Bonds
20.8K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.8K
Bonding in Metals
47.4K
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”.
47.4K
Complexation Equilibria: Factors Influencing Stability of Complexes
379
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
379
Crystal Field Theory - Octahedral Complexes
26.6K
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...
26.6K
Formation of Complex Ions
23.7K
A type of Lewis acid-base chemistry involves the formation of a complex ion (or a coordination complex) comprising a central atom, typically a transition metal cation, surrounded by ions or molecules called ligands. These ligands can be neutral molecules like H2O or NH3, or ions such as CN− or OH−. Often, the ligands act as Lewis bases, donating a pair of electrons to the central atom. These types of Lewis acid-base reactions are examples of a broad subdiscipline called coordination...
23.7K


