从高分辨率光电子光谱学中获得的Sc ((biphenyl) 的状结构
Bradford R Sohnlein1, Jason F Fuller, Dong-Sheng Yang
1Department of Chemistry, University of Kentucky, Lexington, Kentucky 40506-0055, USA.
Journal of the American Chemical Society
|August 17, 2006
概括
(Sc) 和双复合物更喜欢状结构,其中Sc与两个环结合. 这种独特的十二倍结合模式通过光谱学和理论得到证实.
科学领域:
- 有机金属化学 有机金属化学
- 频谱学是一种光谱学.
- 计算化学的计算化学
背景情况:
- 双是一种常见的有机分子.
- 在催化和材料科学中,复合物对催化和材料科学很感兴趣.
研究的目的:
- 为了研究 ((双) 复合物的结构偏好.
- 为了阐明与双的结合方式.
主要方法:
- 激光蒸发分子束源用于复杂生成.
- 脉冲场电离-零电子动能 (PFI-ZEKE) 光电谱学用于表征.
- 密度函数理论 (DFT) 用于理论预测.
主要成果:
- 预测了两个低能异构体:一个和一个半三明治结构.
- 实验和理论数据证实了贝结构作为首选的同位素.
- 确定了与双联体的十二倍结合方式.
结论:
- 斯堪迪 ((双) 复合物采用稳定的状结构.
- 复合物的形成涉及双联体的显著结构变化,包括旋转和曲.
- 这项研究提供了有关有机化合物的结合和结构动态的见解.
相关概念视频
Predicting Molecular Geometry
VSEPR Theory for Determination of Electron Pair Geometries
Coordination Number and Geometry
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.
Chair Conformation of Cyclohexane
The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this staggered...
The hydrogen atoms linked to carbons are arranged in two different axial and equatorial orientations to achieve this staggered...
Prochirality
The concept of prochirality leads to the nomenclature of the individual faces of a molecule and plays a crucial role in the enantioselective reaction. It is a concept where two or more achiral molecules react to produce chiral products. A typical process is the reaction of an achiral ketone to generate a chiral alcohol. Here, the achiral reactant reacts with an achiral reducing agent, sodium borohydride, to generate an equimolar mixture of the chiral enantiomers of the product. For example, an...
Structure of Benzene: Molecular Orbital Model
According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
NMR Spectroscopy of Benzene Derivatives
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling constants depend...


