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

Khairbek AA, Abd-Al Hakim Badawi M, Alzahrani AY, Puchta R, Thomas R (2025)

Publication Type: Journal article

Publication year: 2025

Journal

Dalton Transactions Royal Society of Chemistry

DOI: 10.1039/d4dt02970d

Abstract

This computational study investigated the catalytic efficiency of novel RhCpX complexes (X = CF3, SiF3, CCl3, SO3H) in [3 + 2] azide-alkyne cycloaddition reactions via density functional theory (MN12-L/Def2-SVP). Through quantum mechanical approaches, we explore the impact of different substituents on the Cp* ligand on the mechanism, selectivity, and reactivity of these Rh-based catalysts. Non-covalent interaction (NCI) and reduced density gradient (RDG) analyses, along with frontier molecular orbital (FMO) and Hirshfeld atomic charge analyses, were utilized to assess ligand stability and catalytic performance. The results show that RhCpSO3H offers the highest stability and reactivity, favoring the formation of 1,5-disubstituted triazoles. Our findings highlight the potential of these novel RhCpX complexes as effective catalysts in synthetic and pharmaceutical applications.

Authors with CRIS profile

Ralph Puchta Department Chemie und Pharmazie

Involved external institutions

Saveetha University IN India (IN) Tishreen University / جامعة تشرين SY Syrian Arab Republic (SY) King Khalid University (KKU) / جامعة الملك خالد SA Saudi Arabia (SA) St. Berchmans College IN India (IN)

How to cite

APA:

Khairbek, A.A., Abd-Al Hakim Badawi, M., Alzahrani, A.Y., Puchta, R., & Thomas, R. (2025). 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. Dalton Transactions. https://doi.org/10.1039/d4dt02970d

MLA:

Khairbek, Ali A., et al. "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." Dalton Transactions (2025).

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