甲基的晶体结构是2-[2-(2,6-di-chloro-phenyl-amino) -phen-yl]乙酸盐
Tobias Keydel1, Siva S M Bandaru2, Lukas Schulig1
1Institute of Pharmacy, University of Greifswald, Friedrich-Ludwig-Jahn-Strasse 17, 17489 Greifswald, Germany.
概括
合成了一种新型的二甲衍生物,并分析了其晶体结构. 使用DFT方法研究分子间相互作用,揭示了显著的和素结合.
科学领域:
- 晶体学 晶体学是指结晶学.
- 有机化学 有机化学
- 计算化学的计算化学
背景情况:
- 迪克洛菲纳克是一种广泛使用的非类固醇抗炎药物.
- 了解狄克洛芬雅克衍生物的结构和电子特性,可能会导致新的治疗药物.
- 阶段转移催化是合成复杂有机分子的多功能方法.
研究的目的:
- 为了合成一种新型的狄克洛芬雅克衍生物.
- 为了确定合成化合物的晶体结构.
- 使用DFT方法研究分子间相互作用.
主要方法:
- 在相转移条件下使用二二和甲基硫酸盐合成标题化合物.
- 进行X射线衍射分析以确定晶体结构.
- 密度功能理论 (DFT) 计算来分析分子间相互作用.
主要成果:
- 该化合物在单临床空间组P21/c.中结晶.
- 绝缘菌株阻止了芳香环的共同平面性 (64.27°的角度).
- 晶体结构由经典的键,键和Cl-π相互作用稳定.
结论:
- 合成的迪克洛芬雅克衍生物由于硬质障碍而表现出独特的非平面结构.
- 包括素结合在内的分子间相互作用在晶体包装中发挥着重要作用.
- 在理解分子相互作用方面,DFT计算补充了实验性X射线数据.
相关概念视频
Structures of Carboxylic Acid Derivatives
2.4K
Structure of Carboxylic Acid Derivatives
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
Carboxylic acid derivatives contain an acyl group attached to a heteroatom such as chlorine, oxygen, or nitrogen. The carbonyl carbon and oxygen are both sp2-hybridized with an unhybridized p orbital.
The three sp2 orbitals of the carbonyl carbon form three σ bonds, one each with the carbonyl oxygen, the α carbon, and the heteroatom, whereas the other two sp2 orbitals of the carbonyl oxygen are occupied by the lone pairs. Further, the...
2.4K
Molecular Models
38.0K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
38.0K
Radicals: Electronic Structure and Geometry
4.0K
This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...
4.0K
Nomenclature of Carboxylic Acid Derivatives: Amides and Nitriles
3.8K
Naming Amides
The IUPAC and common names of amides are derived from the parent carboxylic acid, by replacing the suffix “oic acid” and “ic acid,” respectively, with “amide.” In the following example, the IUPAC name ethanamide is derived from ethanoic acid, and the common name, acetamide, is obtained from acetic acid.
The IUPAC and common names of amides are derived from the parent carboxylic acid, by replacing the suffix “oic acid” and “ic acid,” respectively, with “amide.” In the following example, the IUPAC name ethanamide is derived from ethanoic acid, and the common name, acetamide, is obtained from acetic acid.
3.8K
Predicting Molecular Geometry
34.1K
VSEPR Theory for Determination of Electron Pair Geometries
34.1K
Prochirality
3.8K
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...
3.8K


