在中,为了合理化弱供体与强供体化物作为二核中桥梁的效果,进行了研究III) 单分子磁铁
1Department of Chemical Sciences, Indian Institute of Science Education Research (IISER) Mohali, Sector-81, Knowledge City, S.A.S. Nagar, Mohali, Punjab 140306, India.
Inorganic chemistry
|October 19, 2025
概括
双 (Dysprosium) 离子是单分子磁铁的关键. 化物和化物桥接双核复合物显示了磁化逆转的最高能量障碍,超过化物和化物类似物.
科学领域:
- 无机化学 无机化学 有机化学
- 材料科学 材料科学 材料科学
- 量子化学 是一个量子化学.
背景情况:
- 兰化物离子,特别是Dy(III,对单分子磁体 (SMM) 是有前途的.
- 具有桥接连体的双核Dy (III) 系统通过Dy·Dy交换相互作用来增强磁能障碍.
- 化物,氧化物和化物桥梁是Dy (III) 系统中磁交换和异性质的有效媒介.
研究的目的:
- 为了研究不同化物桥梁对双核复合物的磁性特性的影响.
- 确定哪种化物联体环境优化了{Dy2}SMM中磁化逆转的能量屏障.
- 通过计算探索化物桥接{Dy2}复合体,以提高SMM性能.
主要方法:
- 进行了详细的 *ab initio* CASSCF (SINGLE_ANISO 和 POLY_ANISO) 计算.
- 这项研究分析了8个经过实验验证的{Dy2}SMM与二-μ-化物桥梁.
- 通过计算评估了另外12个模拟结构.
主要成果:
- 计算分析预测,化物和化物桥梁复合物产生最大的能量障碍.
- 与强场化物 (F-, Cl-) 相比,弱场化物 (Br-, I-) 提供了一个优越的联体环境.
- 迪·迪·迪交换互动对于在这些中小企业中实现高能耗障碍至关重要.
结论:
- 化物和化物是优质的桥接配体,可以最大限度地提高双核磁单分子磁体中的能量屏障.
- 了解化物连接体效应对于设计高性能化基SMM至关重要.
- 计算方法为中小企业发展提供了对结构-财产关系的宝贵见解.
更多相关视频
05:51Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
6.6K
11:33All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
Published on: January 19, 2018
10.2K
相关概念视频
02:42Valence Bond Theory
11.2K
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...
11.2K
02:51Metal-Ligand Bonds
23.9K
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...
23.9K
03:02Colors and Magnetism
13.9K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
13.9K
02:58Crystal Field Theory - Octahedral Complexes
30.6K
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...
30.6K
01:19Complexation Equilibria: The Chelate Effect
1.2K
In complexation reactions, metal atoms or cations interact with ligands to form donor-acceptor adducts called metal complexes. Ligands that bind through one donor site are monodentate, ligands with two donor sites are bidentate, and those with more than two donor sites are polydentate ligands. For example, ethylene diamine is a bidentate ligand that binds through two nitrogen donor atoms, forming a five-membered ring. EDTA is a polydentate ligand that binds through four oxygen and two nitrogen...
1.2K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
48.1K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
48.1K