一般方程式估算阿里法氨基的物理化学性质
Chao-Tun Cao1, Shurui Chen1, Chenzhong Cao1
1Key Laboratory of Theoretical Organic Chemistry and Function Molecule, Ministry of Education, School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan 411201, China.
ACS omega
|January 1, 2024
概括
本研究引入了新的通用方程 (NPAA和LPAA),以利用分子结构参数预测阿里法胺的物理化学性质. 这些模型为各种属性提供了准确的估计,有助于预测尚未开发的数据.
科学领域:
- 物理化学 物理化学
- 有机化学 有机化学
- 计算化学计算化学
背景情况:
- 酸胺的物理化学特性表现出非线性和线性变化.
- 之前的烯模型使用了四个参数,但缺少替代烯的一般方程.
研究的目的:
- 开发通用方程,用于预测非线性和线性变化,在物理化学性质的阿利法胺.
- 为了确定酸胺的定量结构-性质关系 (QSPR).
主要方法:
- 提出了非线性氨基胺的非线性物理化学性质 (NPAA) 和线性氨基胺的线性物理化学性质 (LPAA) 方程.
- 利用了六个分子结构参数:碳原子数 (n),碳数效应之和 (SCNE),平均奇偶指数差异 (ΔAOEI),极化效应指数 (PEI),平均极化效应指数 (APEI) 和N原子影响因子 (GN).
主要成果:
- 使用六个参数,NPAA和LPAA方程式准确地将非线性和线性变化与阿利法胺特性相关联.
- 这些模型表现出统一的表达,高估计准确性和参数使用的节性.
- 成功预测了579个未被探索的亚利法胺的物理化学性价值.
结论:
- NPAA 和 LPAA 方程提供了一种简单而准确的方法来估计和预测阿里法氨酸性质.
- 这项工作为替代基的QSPR提供了新的见解,并促进了新型化合物的发现.
相关概念视频
Physical Properties of Amines
3.2K
Amines with low molecular weight are usually gaseous at room temperature, while those with high molecular weight are liquid or solids in nature. Usually, low molecular weight amines have a rotten fish-like smell. Diamines typically have a pungent smell. For instance, cadaverine and putrescine, depicted in Figure 1, are two molecules responsible for decaying tissue.
3.2K
Basicity of Aliphatic Amines
5.9K
Amines can behave as Brønsted–Lowry bases by accepting a proton from the acid to form corresponding conjugate acids. Due to a lone pair of nonbonding electrons, aliphatic amines can also act as Lewis bases by forming a covalent bond with an electrophile.
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates...
To measure the basicity of amines, two conventions are generally used. The first defines Kb as the basicity constant for the deprotonation reaction of water by the amine, as presented in Figure 1. Conventionally, lower Kb indicates...
5.9K
NMR Spectroscopy Of Amines
8.8K
In proton NMR spectroscopy, primary amines and secondary amines showcase their N–H protons as a broad signal in the chemical shift range between δ 0.5 and 5 ppm. The exact position in this range depends on several factors, including sample concentration, hydrogen bonding, and the type of solvent used. Since amine protons undergo fast proton exchange in solution, the protons are labile and therefore do not participate in any splitting with adjacent protons. Thus, the observed peak is...
8.8K
Basicity of Aromatic Amines
7.2K
The basicity of aromatic amines is much weaker than that of aliphatic amines due to the involvement of the lone pair of electrons over the N atom in resonance with the aryl rings. Generally, the electron-donating ability of any substituents on the aryl ring of aromatic amines increases the basicity of the amine by increasing electron density, and hence the availability of lone pair on the nitrogen. On the other hand, electron-withdrawing functional groups on the aryl ring of amines decrease the...
7.2K
Basicity of Heterocyclic Aromatic Amines
6.0K
Heterocyclic amines, where the N atom is a part of an alicyclic system, are similar in basicity to alkylamines. Interestingly, the heterocyclic amine having a nitrogen atom as part of an aromatic ring has much less basicity than its corresponding alicyclic counterpart. For this reason, as presented in Figure 1, piperidine (pKb = 2.8) is significantly more basic than pyridine (pKb = 8.8).
6.0K
Structure of Amines
2.5K
The hybridized nitrogen atom in amines possesses a lone pair of electrons and is bound to three substituents with a bond angle of around 108°, which is less than the tetrahedral angle of 109.5°. However, the C–N–H bond angle is slightly larger at 112°, with a carbon–nitrogen bond length of 147 pm. This carbon–nitrogen bond length of of amines is longer than the carbon–oxygen bond of alcohols (143 pm) but shorter than alkanes’...
2.5K


