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Related Concept Videos

meta-Directing Deactivators: –NO2, –CN, –CHO, –⁠CO2R, –COR, –CO2H01:13

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All meta-directing substituents are deactivating groups. These substituents withdraw electrons from the aromatic ring, making the ring less reactive toward electrophilic substitution. For example, the nitration of nitrobenzene is 100,000 times slower than that of benzene because of the deactivating effect of the nitro group. The first step in an electrophilic aromatic substitution is the addition of an electrophile to form a resonance-stabilized carbocation. The energy diagrams for...
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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...
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Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
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Rate-Determining Steps

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Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
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ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH301:11

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6.5K
All ortho–para directors, excluding halogens, are activating groups. These groups donate electrons to the ring, making the ring carbons electron-rich. Consequently, the reactivity of the aromatic ring towards electrophilic substitution increases. For instance, the nitration of anisole is about 10,000 times faster than the nitration of benzene. The electron-donating effect of the methoxy group in anisole activates the ortho and para positions on the ring and stabilizes the corresponding...
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Radical Reactivity: Nucleophilic Radicals

2.2K
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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Predicting Dinitrogen Activation by Five-Electron Boron-Centered Radicals.

Jie Zeng1, Shicheng Dong1, Chenshu Dai1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces and Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry and Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Inorganic Chemistry
|January 19, 2022
PubMed
Summary

Developing new methods for dinitrogen activation is crucial for sustainable ammonia synthesis. This study identifies specific boron radicals as promising catalysts for mild dinitrogen activation, offering a potential alternative to the energy-intensive Haber-Bosch process.

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Area of Science:

  • Inorganic Chemistry
  • Computational Chemistry
  • Catalysis

Background:

  • Dinitrogen activation is challenging due to high bond energy and large HOMO-LUMO gap.
  • Conventional Haber-Bosch process for ammonia synthesis requires harsh conditions and significant energy input.
  • Main group compounds are underexplored for nitrogen activation compared to transition metals.

Purpose of the Study:

  • To screen boron radicals for dinitrogen activation under mild conditions using computational methods.
  • To identify novel main group compounds capable of efficient nitrogen fixation.
  • To explore alternatives to energy-intensive ammonia synthesis.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to screen boron radicals.
  • Analysis of electronic structures and reaction pathways for dinitrogen activation.
  • Principal Interacting Spin-Orbital (PISO) analyses were performed.

Main Results:

  • Seven-electron boron-centered radicals showed no activity for dinitrogen activation.
  • Certain five-electron boron-centered radicals demonstrated favorable dinitrogen activation.
  • PISO analysis indicated that five-electron boron radicals can mimic transition metals in synergistic interactions with N2.

Conclusions:

  • Five-electron boron-centered radicals are promising candidates for mild dinitrogen activation.
  • These findings encourage experimental investigation into boron-based catalysts for nitrogen fixation.
  • Boron radicals offer a potential new avenue for sustainable ammonia production.