Computational study on novel RhCpX (X = CF3, SiF3, CCl3, SO3H) as promising catalysts in the [3 + 2] azide–alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity

doi:10.1039/d4dt02970d

DOI: 10.1039/d4dt02970d ISSN: 1477-9226

Computational study on novel RhCp^X (X = CF₃, SiF₃, CCl₃, SO₃H) as promising catalysts in the [3 + 2] azide–alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity

Ali A. Khairbek, Mohammad Abd-Al Hakim Badawi, Abdullah Y. Alzahrani, Ralph Puchta, Renjith Thomas

This computational study investigated the catalytic efficiency of novel RhCp^X complexes (X = CF₃, SiF₃, CCl₃, SO₃H) in [3 + 2] azide–alkyne cycloaddition reactions via density functional theory (MN12-L/Def2-SVP).

Outline

Computational study on novel RhCp^X (X = CF₃, SiF₃, CCl₃, SO₃H) as promising catalysts in the [3 + 2] azide–alkyne cycloaddition reaction: insights into mechanistic pathways and reactivity

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