Computational Mechanistic Elucidation of C–N Cross-Coupling Reactions via Ligand-Enabled Au(I)/Au(III) Catalysis: Insights into Y‑Arylation of Y–H Bonds (Y = N, C, O, S) Under Base-Free Conditions

Arylation of Y–H bonds (Y = N, C, O, S) catalyzed by transition metal complexes typically requires an external base to deprotonate the Y–H bonds, thereby preparing the system for Y-aryl coupling. However, designing catalytic reactions that operate without external bases is preferred due to benefits...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Leyla Mohammadkhani (9499314) (author)
مؤلفون آخرون:	Ye Zhang (132223) (author), Robert Stranger (1478338) (author), Alireza Ariafard (1446085) (author)
منشور في:	2024
الموضوعات:	Biophysics Biochemistry Molecular Biology Environmental Sciences not elsewhere classified Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified – h bonds reduced environmental impact metal center renders identified several reports designing catalytic reactions density functional theory computational mechanistic elucidation free conditions depends thus sufficiently acidic </ sub >) free conditions arylation free conditions sufficiently acidic </ sub k </ >< sub ‑ arylation thereby preparing substrate substituents significantly influenced preferred due key intermediate enabling arylation easily deprotonated cost savings calculations reveal calculations indicate aryl coupling
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Computational Mechanistic Elucidation of C–N Cross-Coupling Reactions via Ligand-Enabled Au(I)/Au(III) Catalysis: Insights into Y‑Arylation of Y–H Bonds (Y = N, C, O, S) Under Base-Free Conditions

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