Regioselective Diels–Alder Reactions of C<sub>70</sub> Directed by Endohedral Ca and Th Atoms

Wu, Yabei; Jiang, Yuhang; Zhang, Xingchen; Wang, Zhiyong

doi:10.1021/acs.organomet.3c00171

Organometallics

2023

DOI: 10.1021/acs.organomet.3c00171

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Regioselective Diels–Alder Reactions of C₇₀ Directed by Endohedral Ca and Th Atoms

Yabei Wu,

Yuhang Jiang,

Xingchen Zhang

et al.

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2024

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Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory

Cui,

He,

et al. 2024

Chemistry A European J

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Encapsulation of transition metals represents a crucial method for modifying the electronic structure and regulating the reactivity of fullerene, thereby expanding its applications. Herein, we present calculations with density functional theory methods to investigate the mechanisms of the Diels‐Alder (DA) reactions of cyclopentadiene and La@C60 or Gd@C60 as well as their tricationic derivatives. Our findings indicate that the encapsulation of La and Gd into the C60 cage is thermodynamically favorable. The DA reactions are favored by the presence of La and Gd, with lower barriers, though the regioselectivity, favoring 6‐6 bonds in the fullerene, is not affected. The effect of external electric fields has been also considered.

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Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory

Cui,

He,

et al. 2024

Chemistry A European J

View full text Add to dashboard Cite

show abstract

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Regioselective Diels–Alder Reactions of C₇₀ Directed by Endohedral Ca and Th Atoms

Cited by 1 publication

References 47 publications

Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory

Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory

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Regioselective Diels–Alder Reactions of C70 Directed by Endohedral Ca and Th Atoms

Cited by 1 publication

References 47 publications

Diels‐Alder Reaction Mechanisms of La@C60 and Gd@C60 Studied Using Density Functional Theory

Diels‐Alder Reaction Mechanisms of La@C60 and Gd@C60 Studied Using Density Functional Theory

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Regioselective Diels–Alder Reactions of C₇₀ Directed by Endohedral Ca and Th Atoms

Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory

Diels‐Alder Reaction Mechanisms of La@C₆₀ and Gd@C₆₀ Studied Using Density Functional Theory