非传统的激素和激素孔位基相互作用在素轴承二次元和三次元:一项比较研究
Mahmoud A A Ibrahim1,2, Heba S M Abd Elhafez1, Mohammed N I Shehata1
1Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
ACS omega
|September 23, 2024
概括
这项研究探讨了含有素的分子 (XO3) 与氨的激素 (R•) 和激素孔位相互作用. 在这些新的化学结合研究中,基因位点相互作用通常比基因孔位点相互作用更受青.
科学领域:
- 计算化学计算化学
- 超分子化学 超分子化学
- 化学物理 化学物理
背景情况:
- 激素 (R•) 和R•孔位相互作用在化学结合中至关重要.
- 了解这些相互作用是超分子化学和晶体工程的关键.
研究的目的:
- 使用ab initio方法比较研究基因 (R•) 和R•孔位基相互作用.
- 为了研究R•携带分子 (•XO3,X=Cl,Br,I) 与二度和三度形式的氨 (NH3) 的相互作用.
- 分析 •XO3分子及其相互作用点的易斯酸潜力.
主要方法:
- 最初的计算方法被采用.
- 使用静电电位分析来识别相互作用地点.
- 计算了各种复合体的相互作用能量 (Eint).
主要成果:
- •XO3分子具有作为易斯酸的潜力,通过R•和R•孔位相互作用.
- 负相互作用能量 (4.93到19.89 kcal/mol) 证实了有利的相互作用.
- 总体而言,R•位相互作用比R•孔位相互作用更受青,但基复合物是例外.
- 三元复合体显示的相互作用比二元复合体更强.
- 通过MP2计算,我们进一步了解了互动偏好.
结论:
- •XO3分子可以与NH3等易斯基进行非传统的R•和既定的R•孔位相互作用.
- 这项研究为未来的超分子化学和晶体工程研究提供了基础.
- 相互作用偏好因原子 (X) 和聚合状态 (二聚体与三聚体) 而有所不同.
相关概念视频
Radical Reactivity: Intramolecular vs Intermolecular
1.7K
Radical reactions can occur either intermolecularly or intramolecularly. In an intermolecular radical reaction, a nucleophilic radical adds to an electrophilic alkene or vice versa. In such reactions, the radical and generally the alkene, which is also called the radical trap, are two different molecules. Additionally, for such intermolecular reactions to occur, the radical trap must be active, present in an excess concentration, and the radical starting material must have a weak...
1.7K
Radical Halogenation: Stereochemistry
3.7K
Stereochemistry is the study of the different spatial arrangements of atoms in a given molecule. The stereochemistry of radical halogenations can be understood from three different situations:
Halogenation to form a new chiral center:
Halogenation to form a new chiral center:
3.7K
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
Radical Substitution: Halogenation of Alkanes and Alkyl Substituents
7.9K
In the presence of heat or light, alkanes react with molecular halogens to form alkyl halides by a substitution reaction called radical halogenation. This reaction has three steps: initiation, propagation, and termination, as seen in the radical chlorination of methane to produce methyl chloride.
In the initiation step of the reaction, the chlorine molecule undergoes homolytic cleavage in the presence of light or heat, forming two highly reactive chlorine radicals. Propagation occurs in two...
In the initiation step of the reaction, the chlorine molecule undergoes homolytic cleavage in the presence of light or heat, forming two highly reactive chlorine radicals. Propagation occurs in two...
7.9K
Radical Reactivity: Nucleophilic Radicals
2.1K
Radicals adjacent to electron-donating groups are called nucleophilic radicals. These radicals readily react with electrophilic alkenes. The SOMO–LUMO interactions are the driving force for the reaction, where the high-energy SOMO of the electron-rich, nucleophilic radicals interacts with the low-energy LUMO of the electron-deficient, electrophilic alkenes. Such SOMO–LUMO interactions are the basis of reactive radical traps, affecting the selectivity in radical reactions. For...
2.1K
Radical Halogenation: Thermodynamics
3.8K
The thermodynamic favorability of a reaction is determined by the change in Gibbs free energy (ΔG). ΔG has two components- enthalpy (ΔH) and entropy (ΔS). The entropy component is negligible for alkane halogenation because the number of reactants and product molecules are equal. In this case, the ΔG is governed only by the enthalpy component. The most crucial factor that determines ΔH is the strength of the bonds. ΔH can be determined by comparing the energy...
3.8K


