Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 26218-78-0, is researched, Molecular C7H6BrNO2, about Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions, the main research direction is promotion energy analysis prediction nucleophilic electrophilic aromatic substitution.Application In Synthesis of Methyl 6-bromonicotinate.
To develop an approach to preemptively predict the existence of major reaction modes associated with a chem. system, based on exclusive consideration of reactant properties, we build herein on the valence bond perspective of chem. reactivity. In this perspective, elementary chem. reactions are conceptualized as crossovers between individual diabatic/semilocalized states. As demonstrated, the spacings between the main diabatic states in the reactant geometries – the so-called promotion energies – contain predictive information about which types of crossings are likely to occur on a potential energy surface, facilitating the identification of potential transition states and products. As an added bonus, promotion energy anal. provides direct insight into the impact of environmental effects, e.g., the presence of (polar) solvents and/or (local) elec. fields, on a mechanistic landscape. We illustrate the usefulness of our approach by focusing on model nucleophilic and electrophilic aromatic substitution reactions. Overall, we envision our anal. to be useful not only as a tool for conceptualizing individual mechanistic landscapes but also as a facilitator of systematic reaction-network exploration efforts. Because the emerging VB descriptors are computationally inexpensive (and can alternatively be inferred through machine learning), they could be evaluated on-the-fly as part of an exploration algorithm. The so-predicted reaction modes could subsequently be examined in detail through computationally more-demanding methods.
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Reference:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem