六种多 (?? 烯硫) 和多 (?? 烯硫) 铁的分子和晶体结构
Tobias Blockhaus1, Karlheinz Sünkel1
1Chemistry, Ludwig-Maximilians-University Munich, Butenandtstrasse 5-13, Munich, D-81377, Germany.
Acta crystallographica. Section C, Structural chemistry
|October 4, 2024
概括
这项研究合成和表征了具有不同数量的硫和硫替代剂的新型铁衍生物. 结构分析揭示了替代品偏好和分子间相互作用,分散力主导相互作用能量.
科学领域:
- 有机金属化学 有机金属化学
- 晶体学 晶体学是指结晶学.
- 超分子化学 超分子化学
背景情况:
- 铁衍生物是多功能有机金属化合物,具有多种应用.
- 了解替代铁的结构和电子特性对于设计新材料至关重要.
- 铁中的含硫替代品具有独特的电子和硬质性质.
研究的目的:
- 合成一系列具有不同程度替代 (n=2-4) 的新型 (p-tolylsulfinyl) 铁衍生物.
- 阐明这些新化合物的分子和晶体结构,并将它们与相关的硫铁相比较.
- 用希尔什菲尔德分析研究这些铁衍生物的分子间相互作用和能量特性.
主要方法:
- 通过染色分离合成 (p-tolylsulfinyl) 铁衍生物.
- 用X射线衍射分析来确定分子和晶体结构.
- 希尔什菲尔德表面分析量化分子间相互作用及其对晶体包装的贡献.
主要成果:
- 对双,三和四[(4-甲基) 硫]铁衍生物的分离和结构性表征.
- 结构特征的比较,包括硫/硫基和环的方向,与相关的硫铁.
- 确定主要的分子间相互作用 (C-H...H-C,C-H...π,C-H...O) 以及分散力在相互作用能量中的重要作用.
- 观察到与硫基相比,硫基的总相互作用能量的增加随着替代剂数量的增加和更高的能量.
结论:
- 该研究成功合成和表征了一系列新的替代铁,扩大了已知的有机金属化合物的库.
- 对替代剂导向和分子间相互作用的结构洞察力为基于铁的材料的合理设计提供了宝贵的数据.
- 希尔什菲尔德分析证实了分散力的主导地位,并突出了与替代模式相关的相互作用能量趋势.
更多相关视频
11:44Using Cyclic Voltammetry, UV-Vis-NIR, and EPR Spectroelectrochemistry to Analyze Organic Compounds
Published on: October 18, 2018
26.4K
06:55Synthesis of Cyclic Polymers and Characterization of Their Diffusive Motion in the Melt State at the Single Molecule Level
Published on: September 26, 2016
7.8K
相关概念视频
02:58Crystal Field Theory - Octahedral Complexes
26.2K
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...
26.2K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
41.7K
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,...
41.7K
01:29UV–Vis Spectroscopy: Woodward–Fieser Rules
23.9K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given...
23.9K
01:18Frost Circles for Different Conjugated Systems
2.7K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
2.7K
01:13Five-Membered Heterocyclic Aromatic Compounds: Overview
3.8K
Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom,...
3.8K
01:18Aromatic Hydrocarbon Cations: Structural Overview
2.8K
Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group...
Removing one hydrogen from the intervening CH2 group...
2.8K