确定和分析甲基甲基二酸盐异构体的热力学特性
Carlos A O Silva1, Vera L S Freitas1, Maria D M C Ribeiro da Silva1
1Research Center, Institute of Molecular Sciences (IMS), Department of Chemistry and Biochemistry (DQB), Faculty of Sciences, University of Porto (FCUP), Rua do Campo Alegre, 4169-007 Porto, Portugal.
Molecules (Basel, Switzerland)
|September 28, 2023
概括
这项研究使用燃烧热度计和计算方法确定了甲基炭酸异构体形成的气相度. 这项研究分析了甲基组定位对甲基环结构的能量影响.
科学领域:
- 物理化学 物理化学
- 有机化学 有机化学
- 热化学 热化学 热化学
背景情况:
- 甲基炭酸盐是重要的有机化合物,具有潜在的应用.
- 了解它们的热力学特性对于化学合成和分析至关重要.
- 准确的形成度是预测化学行为的关键.
研究的目的:
- 实验性地确定甲基3-甲基氨酸和甲基5-甲基氨酸形成的气相度.
- 以计算方式计算所有甲基二甲酸异构体形成的气相度.
- 为了分析甲基组替代对甲基核的能量效应.
主要方法:
- 使用燃烧热量计的实验性确定.
- 通过卡尔维特微热量计和Knudsen喷液测量蒸发和升华的度.
- 使用G3(MP2)//B3LYP复合法进行计算计算.
主要成果:
- 对于特定的异构体,获得了形成度的实验和计算数据.
- 计算被扩展到包括甲基4-甲基氨酸和甲基6-甲基氨酸.
- 评估了甲基替代剂位置的能量影响.
结论:
- 这项研究为甲基炭酸异构体提供了关键的热化学数据.
- 计算方法补充实验发现,以进行全面的分析.
- 甲基替代的能量效应被成功量化和分析.
相关概念视频
Stability of Substituted Cyclohexanes
12.7K
This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...
12.7K
Disubstituted Cyclohexanes: cis-trans Isomerism
12.0K
Depending upon the different spatial orientation of the substituents, the disubstituted cycloalkanes exhibit two types of stereoisomers. The cis isomers have the substituents on the same side of the ring, whereas the trans isomers have the substituents on the opposite sides. These stereoisomers exhibit different physical properties and cannot be interconverted without breaking the carbon-carbon bonds.
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
In cyclohexane, the substituents can occupy different positions generating distinct isomers....
12.0K
Stereoisomerism of Cyclic Compounds
9.0K
In this lesson, we delve into the role of ring conformation and its stability, which determines the spatial arrangement and, consequently, the molecular symmetry and stereoisomerism of cyclic compounds. 1,2-Dimethylcyclohexane is used as a case study to evaluate the possible number of stereoisomers. Here, given the multiple (n = 2) chiral centers, there are 2n = 4 possible configurations that lack a plane of symmetry, as the ring skeleton exists in a non-planar chair conformation. In addition,...
9.0K
Constitutional Isomers of Alkanes
18.2K
Organic compounds of the same molecular formula can have different structural formulas called constitutional isomers, and the phenomenon is known as constitutional isomerism. Alkanes with four or more carbons showing multiple structures with the same molecular formula thereby exhibit constitutional isomerism.
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
The linear isomer of an alkane is prefixed by the term “n”; hence a linear isomer of pentane is known as n-pentane. Based on the type of branching, some of the...
18.2K
Isomerism
18.6K
Isomers are molecules with the same molecular formula but different structural arrangements. Isomers can be further classified into constitutional isomers and stereoisomers. Constitutional isomers differ in the connectivity of their constituent atoms. For example, 2-butanol and diethyl ether are constitutional isomers, as they have the same chemical formula, C4H10O, but differ in the connectivity of the carbon and oxygen atoms. Constitutional isomers have different physical and chemical...
18.6K
Conformations of Butane
14.4K
Unlike ethane and propane that have only two major conformations, butane has more than two conformers. The staggered form of butane in which the bulky methyl groups on the two carbons are placed on opposite sides, that is, at a dihedral angle of 180°, is the lowest energy, most stable form — called the anti conformer. This conformation is stabilized due to the absence of steric repulsion between the largely spaced out methyl groups. The other two staggered conformations are...
14.4K


