机器学习 通过O中心的激素对金属氧化物的甲激活的机器学习研究
Ying Xu1,2,3, Zi-Yu Li1,3, Yu-Ting Xiao1,2,3
1State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing, 100190, P. R. China.
概括
科学家们开发了一个AI模型来预测金属氧化物的甲激活. 该模型使用未配对的自旋密度和局部电荷来理解反应性,推进化学合成.
科学领域:
- 催化剂是一种催化剂.
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 甲激活对于生产有价值的化学物质至关重要.
- 金属氧化物集群 (MOCs) 通过氧基 (O•−) 激活甲.
- 缺乏对影响O−反应性的电子因素的定量理解.
研究的目的:
- 开发一种机器学习模型,用于预测MOC对甲的反应性.
- 确定控制甲被O−基激素激活的关键电子描述符.
主要方法:
- 从文献和新数据中编制的实验反应速率常数 (共107个).
- 使用密度函数理论 (DFT) 来导出描述符.
- 采用反向传播的人工神经网络 (ANN) 算法.
主要成果:
- 开发了一种预测甲激活反应性的ANN模型.
- 确定了未配对的自旋密度 (UPSD) 和局部电荷 (QL) 作为关键预测特征.
- 经过证明的UPSD至关重要,而QL可以被电子脱离/附着特征所取代.
结论:
- 人工智能模型量化地描述了MOC对甲激活的反应性.
- 提供了对控制O−激素反应性的电子因素的见解.
- 进步了对反应性氧物种对甲激活的理解.
相关概念视频
Radical Anti-Markovnikov Addition to Alkenes: Mechanism
4.0K
The reaction of hydrogen bromide with alkenes in the presence of hydroperoxides or peroxides proceeds via anti-Markovnikov addition. The radical chain reaction comprises initiation, propagation, and termination steps.
The mechanism starts with chain initiation, which involves two steps. In the first chain initiation step, a weak peroxide bond is homolytically cleaved upon mild heating to form two alkoxy radicals. In the second initiation step, a hydrogen atom is abstracted by the alkoxy...
The mechanism starts with chain initiation, which involves two steps. In the first chain initiation step, a weak peroxide bond is homolytically cleaved upon mild heating to form two alkoxy radicals. In the second initiation step, a hydrogen atom is abstracted by the alkoxy...
4.0K
Radical Autoxidation
2.2K
The oxidation of an organic compound in the presence of air or oxygen is called autoxidation. For example, cumene reacts with oxygen to form hydroperoxide. Autoxidation involves initiation, propagation, and termination steps. Many organic compounds are susceptible to autoxidation—especially ethers in the presence of oxygen, which form hydroperoxides. Even though this reaction is slow, old ether bottles contain small amounts of peroxide, which leads to laboratory explosions during ether...
2.2K
Radical Oxidation of Allylic and Benzylic Alcohols
2.1K
Activated manganese(IV) oxide can selectively oxidize allylic and benzylic alcohols via a radical intermediate mechanism. Primary allylic alcohols are oxidized to aldehydes, while secondary allylic alcohols yield ketones. The redox reaction of potassium permanganate with an Mn(II) salt such as manganese sulfate (under either alkaline or acidic conditions), followed by thorough drying, yields the oxidizing agent: activated MnO2. While MnO2 is insoluble in the solvents used for the reaction, the...
2.1K
Radical Anti-Markovnikov Addition to Alkenes: Overview
3.6K
The addition of hydrogen bromide to alkenes in the presence of hydroperoxides or peroxides proceeds via an anti-Markovnikov pathway and yields alkyl bromides.
3.6K
Oxidative Cleavage of Alkenes: Ozonolysis
11.1K
In ozonolysis, ozone is used to cleave a carbon–carbon double bond to form aldehydes and ketones, or carboxylic acids, depending on the work-up.
Ozone is a symmetrical bent molecule stabilized by a resonance structure.
Ozone is a symmetrical bent molecule stabilized by a resonance structure.
11.1K
Radical Reactivity: Overview
2.2K
Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
2.2K


