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Extraction: Partition and Distribution Coefficients01:14

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The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
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Consider a neutral form of an amine, B, with a partition coefficient, K, in a liquid mixture containing organic and aqueous phases. The pH of the aqueous phase affects the charge on acidic and basic solutes, and the charged form is usually more soluble in the aqueous phase. Suppose the conjugate acid form of the amine is soluble only in the aqueous phase while the base form is soluble in both phases. Then the distribution coefficient, D, can be given as the ratio of amine concentration in the...
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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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A New Straightforward Method for Lipophilicity logP Measurement using 19F NMR Spectroscopy
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Quantifying electro/nucleophilicity by partitioning the dual descriptor.

Vincent Tognetti1, Christophe Morell, Laurent Joubert

  • 1Normandy University, COBRA UMR 6014 & FR 3038, Université de Rouen, INSA Rouen, CNRS, 1 rue Tesniére, 76821, Mont St Aignan, Cedex, France.

Journal of Computational Chemistry
|February 5, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces a new method using the dual descriptor Δf to map molecular reactivity. It accurately identifies nucleophilic and electrophilic sites, overcoming limitations of traditional charge-based approaches.

Keywords:
atomic condensationcarbocationsconceptual DFTdual descriptorelectrophilicitygrid algorithmhalogen bondsnucleophilicityσ-holes

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Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Chemical Reactivity Theory

Background:

  • Traditional methods for identifying reactive sites in molecules, like atomic charges, can oversimplify reactivity.
  • This simplification leads to a loss of crucial information due to averaging, hindering accurate predictions.

Purpose of the Study:

  • To develop a more precise method for translating local electronic properties into reactive site language.
  • To overcome the limitations of atomic charge-based approaches in chemical reactivity analysis.

Main Methods:

  • The study employs the dual descriptor (Δf) to partition molecular real space.
  • This partitioning creates non-overlapping domains with a constant Δf sign, defining reactive regions.

Main Results:

  • The dual descriptor approach successfully identifies nucleophilic and electrophilic regions within molecules.
  • It allows for the quantification of properties like mean value, volume, and electron population for these domains.

Conclusions:

  • The Δf method offers a versatile tool for analyzing molecular reactivity, outperforming traditional methods.
  • Its application is demonstrated in understanding halogen bonds and the electrophilicity of carbocations.