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Related Concept Videos

Directing Effect of Substituents: meta-Directing Groups01:09

Directing Effect of Substituents: meta-Directing Groups

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Substituents on the benzene ring that direct an incoming electrophile to undergo substitution at the meta position are called meta directors. All meta directors either have a positive charge on the atom directly bonded to the ring or a partial positive charge. These groups function by withdrawing electrons from the ring through inductive and resonance effects. Consider the carbocation intermediates formed upon the addition of an electrophile on nitrobenzene at the...
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Buffers02:56

Buffers

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A solution containing appreciable amounts of a weak conjugate acid-base pair is called a buffer solution, or a buffer. Buffer solutions resist a change in pH when small amounts of a strong acid or a strong base are added. A solution of acetic acid and sodium acetate is an example of a buffer that consists of a weak acid and its salt: CH3COOH (aq) + CH3COONa (aq). An example of a buffer that consists of a weak base and its salt is a solution of ammonia and ammonium chloride: NH3 (aq) + NH4Cl...
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Directing Effect of Substituents: ortho–para-Directing Groups01:14

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Ortho–para directors are substituent groups attached to the benzene ring and direct the addition of an electrophile to the positions ortho or para to the substituent. All electron-donating groups are considered ortho–para directors. They donate electrons to the ring and make the ring more electron-rich. The ring is therefore susceptible to the addition of electrophiles. Substituents such as amino, hydroxy, or alkoxy, containing lone pairs on the atom adjacent to the ring, donate...
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Directing and Steric Effects in Disubstituted Benzene Derivatives01:18

Directing and Steric Effects in Disubstituted Benzene Derivatives

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When disubstituted benzenes undergo electrophilic substitution, the product distribution depends on the directing effect of both substituents. When the directing effects of both substituents reinforce each other, a single product is obtained. For example, bromination of p-nitrotoluene occurs ortho to the methyl group and meta to the nitro group, which is the same position, resulting in a single product. However, if the directing effects of the two groups oppose each other, the...
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ortho–para-Directing Deactivators: Halogens01:24

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Halogens are ortho–para directors. They are more electronegative than carbon. Therefore, as ring substituents, they can withdraw electrons through the inductive effect and deactivate the aromatic ring towards electrophilic substitution. Halogens also have an electron-donating resonance effect on the ring, which influences the orientation of the incoming electrophile. If an electrophile attacks at the ortho or the para position, the halogen donates electrons and stabilizes the intermediate...
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The direct motor pathways, also known as the pyramidal tracts, are a group of neural pathways that originate in the brain and descend through the spinal cord. They control the voluntary movement of the body. There are two major direct motor pathways: the corticospinal and the corticobulbar tracts.
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Direct Intrabronchial Administration to Improve the Selective Agent Deposition Within the Mouse Lung
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LISTb: a Better Direct Approach to LIST.

Ya Kun Chen1, Yan Alexander Wang1

  • 1Department of Chemistry, University of British Columbia , 2036 Main Mall, Vancouver, British Columbia, V6T 1Z1, Canada.

Journal of Chemical Theory and Computation
|November 25, 2015
PubMed
Summary

A new direct approach, linear-expansion shooting (LISTb), solves linear-dependence issues in computational chemistry. LISTb matches existing methods and outperforms LISTi for transition-metal systems.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry

Background:

  • Self-consistent field (SCF) convergence is crucial for electronic structure calculations.
  • Linear-expansion shooting (LIST) techniques accelerate SCF convergence.
  • Previous work introduced direct (LISTd) and indirect (LISTi) LIST approaches.

Purpose of the Study:

  • To address the linear-dependence problem encountered in the LISTd method.
  • To develop a more robust and efficient direct LIST approach.
  • To compare the performance of the new method against existing LIST techniques.

Main Methods:

  • A novel solution was developed to resolve linear-dependence in LISTd.
  • The new method is termed LISTb (linear-expansion shooting with a built-in solution).
  • Performance was evaluated on systems, including those with transition-metal atoms.

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Main Results:

  • LISTb effectively cures the linear-dependence problem in LISTd.
  • LISTb demonstrates comparable performance to existing LIST methods.
  • LISTb surpasses the performance of the LISTi method for transition-metal containing systems.

Conclusions:

  • LISTb offers a simple yet powerful direct approach to accelerate SCF convergence.
  • LISTb provides a valuable alternative for electronic structure calculations, especially for complex systems.
  • The development of LISTb advances computational chemistry methods for studying transition-metal compounds.