不当的或经典的结? 对HCClF(2),HCCl(2)F和HCCl(3) 复合物与二甲基以太进行比较的冷溶液红外研究
Sofie N Delanoye1, Wouter A Herrebout, Benjamin J van der Veken
1Department of Chemistry, Universitair Centrum Antwerpen, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.
Journal of the American Chemical Society
|June 20, 2002
概括
用红外光谱学研究了含二甲基乙烯的环形复合体. 来自以太分子的电场效应解释了光环形C-H键的光谱转移和强度变化,揭示了对弱相互作用的见解.
科学领域:
- 物理化学 物理化学
- 频谱学是一种光谱学.
- 计算化学计算化学
背景情况:
- 基甲 (形) 和电子捐赠体之间的弱相互作用在化学过程中至关重要.
- 了解这些相互作用需要详细的光谱和计算分析.
研究的目的:
- 为了研究形体 (HCClnF(3-n)) 与二甲基以太的复合.
- 用红外光谱分析分析复杂化对光环形C-H拉伸模式的影响.
- 通过初始计算,阐明电场效应在这些相互作用中的作用.
主要方法:
- 在液体和中进行红外光谱学.
- 在MP2[双重债券]FC/6-31G (d) 层面的初始计算.
- 在同质电场内建模环形复合体.
主要成果:
- 在复杂化后,在C-H拉伸模式下观察到HCClF(2) 和HCCl(2) F的蓝色转移,以及HCCl(3) 的红色转移.
- 对于每个光环形状,确定了C-H拉伸模式的带面积比率的显著变化.
- Ab initio计算表明,电场效应是观察到的光谱转移和强度变化的主要驱动因素.
结论:
- 环形C-H拉伸模式的复杂化转移和强度变化主要由电子捐赠体 (二甲基以太) 诱导的电场效应控制.
- 这项研究提供了对涉及光环和以太的弱相互作用的定量理解,得到了实验和理论证据的支持.
相关概念视频
Halogens
Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Metallic Solids
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Crystal Field Theory - Octahedral Complexes
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...


