Designing a σ<sup>0</sup>π<sup>2</sup> singlet ground state carbene from dicationic carbones

Wagner, J. Philipp

doi:10.1039/d4cc00492b

Chem. Commun.

2024

DOI: 10.1039/d4cc00492b

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Designing a σ⁰π² singlet ground state carbene from dicationic carbones

J. Philipp Wagner

Abstract: Carbenes with a σ0π2 singlet ground state are rare and little is known about their chemistry. Here, we study the potential formation of such carbenes by removal of two electrons...

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Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration

Dong,

Zhu

2024

Inorg. Chem.

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Although the main group species in the s and p blocks have begun to gain prominence in the field of dinitrogen (N2) activation in recent years, reports of carbene-mediated N2 activation remain particularly rare, especially for carbenes with a σ0π2 electronic configuration. Herein, we demonstrate examples of N2 activation initiated by a carbene with a σ0π2 electronic configuration and consequent N2 hydroboration reaction (with a reaction barrier as low as 19.9 kcal/mol) via density functional theory calculations. Meanwhile, the “push–pull” electronic effect upon introduction of a hydroborenium complex facilitates the generation of a thermodynamically and kinetically more stable product. In addition, such a σ0π2 carbene can also activate a series of H–X (X = H, CH3, or Bpin) bonds through an oxidative addition process with activation energies ranging from 6.0 to 18.0 kcal/mol. Our findings highlight the importance of σ0π2 carbenes in the field of small molecule activation, especially N2 activation.

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Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration

Dong,

Zhu

2024

Inorg. Chem.

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(Imidazol-2-ylidene) → S coordination interactions and its modulation upon S-oxidation

Mukhopadhyay,

Sahoo,

Bharatam

2024

Dalton Trans.

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Designing a σ⁰π² singlet ground state carbene from dicationic carbones

Abstract: Carbenes with a σ0π2 singlet ground state are rare and little is known about their chemistry. Here, we study the potential formation of such carbenes by removal of two electrons...

Cited by 2 publications

References 30 publications

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration

(Imidazol-2-ylidene) → S coordination interactions and its modulation upon S-oxidation

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Designing a σ0π2 singlet ground state carbene from dicationic carbones

Abstract: Carbenes with a σ0π2 singlet ground state are rare and little is known about their chemistry. Here, we study the potential formation of such carbenes by removal of two electrons...

Cited by 2 publications

References 30 publications

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ0π2 Electronic Configuration

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ0π2 Electronic Configuration

(Imidazol-2-ylidene) → S coordination interactions and its modulation upon S-oxidation

Contact Info

Product

Resources

About

Designing a σ⁰π² singlet ground state carbene from dicationic carbones

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration

Predicting Activation of Small Molecules Including Dinitrogen via a Carbene with a σ⁰π² Electronic Configuration