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Radical Reactivity: Overview

Radical Reactivity: Overview

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...

Radical Reactivity: Steric Effects

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The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
Along with electronic...

Radical Reactivity: Concentration Effects

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In a radical reaction, the concentration of starting materials governs the selectivity of a radical. For example, the reaction between an alkyl halide and an alkene, in the presence of tin hydride and AIBN, begins with the generation of a tin radical. The generated radical then abstracts halogen from the alkyl halide, producing an alkyl radical. This alkyl radical can either react with tin hydride, yielding an alkane, or add to an alkene, generating a nitrile-stabilized radical, eventually...

Relative Reactivity of Carboxylic Acid Derivatives

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Carboxylic acid derivatives such as acid halides, anhydrides, esters, and amides undergo nucleophilic acyl substitution reactions with varying degrees of reactivity.
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Predicting Reaction Outcomes

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...

Radical Reactivity: Nucleophilic Radicals

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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...

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Molecular Propensity as a Driver for Explorative Reactivity Studies.

Alain C Vaucher¹, Markus Reiher¹

¹ETH Zürich , Laboratorium für Physikalische Chemie, Vladimir-Prelog-Weg 2, CH-8093 Zürich, Switzerland.

Journal of Chemical Information and Modeling

|July 23, 2016

Summary

This summary is machine-generated.

This study introduces molecular propensity, a new concept to predict how molecules react across different electronic states. An algorithm was developed to automatically detect and flag this reactivity predisposition in quantum chemical calculations.

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Area of Science:

Quantum chemistry
Computational chemistry
Chemical reactivity

Background:

Quantum chemical studies of reactivity require numerous calculations with pre-set system variables (e.g., charge, spin), potentially limiting results.
Varying global parameters is crucial for exploring reaction mechanisms, but can be computationally intensive and may miss critical reactivity insights like spin state crossings or oxidation tendencies.

Purpose of the Study:

To introduce the concept of molecular propensity for assessing a molecule's predisposition to react across electronic states and nuclear configurations.
To develop an algorithm within a real-time quantum chemistry framework to automatically detect and flag molecular propensity.

Main Methods:

Development of a real-time quantum chemistry framework.
Implementation of an algorithm to automatically detect and flag molecular propensity.

Main Results:

The study introduces and defines the concept of molecular propensity.
An algorithm has been successfully developed to identify and flag molecular propensity within quantum chemical calculations.

Conclusions:

Molecular propensity offers a novel way to understand and predict chemical reactivity beyond traditional computational limitations.
The developed algorithm enhances the reliability and scope of quantum chemical studies by automatically identifying key reactivity indicators.