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Related Concept Videos

Electrophiles02:28

Electrophiles

11.2K
This lesson explains the definition, classification, and characteristic features of an electrophile that are key features of nucleophilic substitution reactions. An analysis of their charge and orbital picture helps understand their reactivity for seeking electrons. Electrophiles can be classified into positive and neutral species. Other classes include free radicals and polar functional groups.
While a positive electrophile, like a proton, reacts due to its vacant, low-energy 1s orbital, the...
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Electronegativity02:54

Electronegativity

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Whether a bond is nonpolar or polar covalent is determined by a property of the bonding atoms called electronegativity. 
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Nucleophiles02:30

Nucleophiles

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The word “nucleophile” has a Greek root and translates to nucleus-loving. Nucleophiles are either negatively charged or neutral species with a pair of electrons in a high-energy occupied molecular orbital (HOMO). As these species tend to donate electron pairs, nucleophiles are considered Lewis bases as well. Negatively charged species, like OH−, Cl−, or HS−, with one or several pairs of electrons, are typically nucleophiles. Similarly, neutral species such as...
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Regioselectivity of Electrophilic Additions-Peroxide Effect02:35

Regioselectivity of Electrophilic Additions-Peroxide Effect

8.9K
In the presence of organic peroxides, the addition of hydrogen bromide to an alkene yields the isomer that is not predicted by Markovnikov’s rule. For example, the addition of hydrogen bromide to 2-methylpropene in the presence of peroxides gives 1-bromo-2-methylpropane. This addition reaction proceeds via a free radical mechanism, which reverses the regioselectivity. The free radical reaction mechanism involves three stages: initiation, propagation, and termination.
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.2K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Ionization Energy03:12

Ionization Energy

36.1K
The amount of energy required to remove the most loosely bound electron from a gaseous atom in its ground state is called its first ionization energy (IE1). The first ionization energy for an element, X, is the energy required to form a cation with 1+ charge:
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Covalent Fragment Screening Using the Quantitative Irreversible Tethering Assay
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Electrophilicity index revisited.

Ranita Pal1, Pratim Kumar Chattaraj2

  • 1Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur, India.

Journal of Computational Chemistry
|May 13, 2022
PubMed
Summary
This summary is machine-generated.

The electrophilicity index, a key concept in density functional theory, offers valuable insights into chemical reactivity. This review explores its applications and potential for predicting chemical behavior across diverse systems.

Keywords:
conceptual density functional theoryelectrophilicity indexglobal reactivity descriptorslocal reactivity descriptorsreactivity dynamics

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Area of Science:

  • Theoretical Chemistry
  • Computational Chemistry
  • Physical Chemistry

Background:

  • The electrophilicity index is a crucial global reactivity descriptor derived from conceptual density functional theory (DFT).
  • This index, along with its local counterpart and associated electronic structure principles, provides insights into molecular properties and behavior.

Purpose of the Study:

  • To provide a comprehensive review of the electrophilicity index and its applications in chemistry.
  • To highlight the introduction of new reactivity descriptors and electronic structure principles by the authors' group.
  • To discuss the extension of the electrophilicity concept to various complex scenarios and its predictive potential.

Main Methods:

  • Review of existing literature on the electrophilicity index within the conceptual density functional theory framework.
  • Discussion of newly introduced electrophilicity-based global and local reactivity descriptors.
  • Analysis of the application of these descriptors to explain molecular vibrations, chemical reactions, and system dynamics.

Main Results:

  • The electrophilicity index and related principles effectively explain molecular structure, stability, bonding, reactivity, and dynamics.
  • The concept has been successfully extended to dynamical processes, excited states, confined environments, and external perturbations.
  • These descriptors demonstrate significant utility in interpreting a wide range of physico-chemical systems and processes.

Conclusions:

  • The electrophilicity index is a powerful tool for understanding chemical reactivity across diverse systems.
  • Further exploration of the predictive capabilities of electrophilicity and its variants is warranted.
  • This review sets the stage for future research directions in electrophilicity and reactivity descriptors.