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Updated: Jun 22, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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关于甲激活的综合研究:通过密度函数理论,机器学习和机器学习的力场来探索主组丧的易斯对

Ignacio Migliaro1, Thomas R Cundari1

  • 1Department of Chemistry, Center of Advanced Scientific Computing and Modeling, University of North Texas, Denton, Texas 76203, United States.

Journal of chemical theory and computation
|June 28, 2024
PubMed
概括

丧的易斯对 (FLP) 为小分子激活提供无金属催化剂. 这项研究引入了一种自动化算法和机器学习,以发现用于甲激活的新型FLP,显著扩大了搜索空间,并提供了对其属性的关键见解.

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Cycloaddition Reactions: MO Requirements for Thermal Activation

Thermal cycloadditions are reactions where the source of activation energy needed to initiate the reaction is provided in the form of heat. A typical example of a thermally-allowed cycloaddition is the Diels–Alder reaction, which is a [4 + 2] cycloaddition. In contrast, a [2 + 2] cycloaddition is thermally forbidden.
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All meta-directing substituents are deactivating groups. These substituents withdraw electrons from the aromatic ring, making the ring less reactive toward electrophilic substitution. For example, the nitration of nitrobenzene is 100,000 times slower than that of benzene because of the deactivating effect of the nitro group. The first step in an electrophilic aromatic substitution is the addition of an electrophile to form a resonance-stabilized carbocation. The energy diagrams for...
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