Ashoka University is a private university located in Sonipat, Haryana, India, focusing on liberal arts and sciences. It was established in 2014.&nbsp;It is guided by an academic council of academics and scholars from around the world. The council sets the university&#39;s academic standard, advising on matters of curriculum, faculty hiring and research.&nbsp;

Ashoka University offers a full-time 3 (+ 1) year undergraduate programme. The University comprises of&nbsp;2500 plus students, with a mix of both national and international students.&nbsp; &nbsp;

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Ashoka University

A thorough DFT study was performed to unravel the true mechanism involved in the Pd(0)-catalyzed functional group transposition between aroyl chlorides and aryl iodides. Two different experimental groups proposed different mechanisms for the functional group transposition reaction. A careful assessment of experimental findings and thorough computational studies endorsed that the functional group transposition proceeds via phosphonium salt formation and ligand-enabled C–P bond metathesis, leading to the formation of the PhI and the intermediate 2. After the formation of the intermediate 2, the transposition of functional groups takes place through the interpalladium ligand exchange mechanism, where two palladium centers act as shuttle catalysts. In short, both C–P bond metathesis and interpalladium ligand exchange steps are crucial in the functional group transposition mechanism.

Other Publications

J. Org. Chem

A Shuttle Catalysis: Elucidating a True Reaction Mechanism Involved in the Palladium Xantphos-Assisted Transposition of Aroyl Chloride and Aryl Iodide Functional Groups

Carbon dioxide utilization is necessary to reduce carbon footprint and also to synthesize value-added chemicals. The transition metal pincer complexes are attractive catalysts for the hydrogenation of carbon dioxide to formic acid. There is a need to understand the factors affecting the catalytic performance of these pincer complexes through a structure–activity relationship study using computational methods. It is a well-established fact that aromatic functionalities offer stability and selectivity to transition metal catalysts. However, their impact on the performance of the catalysts is lesser known in the case of metal pincer complexes. Hence, it is necessary to investigate the catalytic performance of Mn(I)NNN pincer complexes with variably activated aromatic functionalities. In this context, 15 catalysts are designed by placing different types of aromatic rings at the pincer carbons and two terminal nitrogen of Mn(I)NNN pincer complexes. A benzene moiety, placed at C2–C3 carbons of Mn(I)NNN pincer complex with identical aromatic groups at the terminal nitrogen, is found to be most efficient toward CO2 hydrogenation than the rest of the catalysts. On the other hand, when N,N-dimethyl aniline is placed at C2–C3 carbons of Mn(I)NNN pincer complexes, then the catalytic performance is significantly decreased. Thus, the present study unravels the impact of aromatic groups in Mn(I)NNN pincer complexes toward the catalytic hydrogenation of carbon dioxide. Copyright © 2021 Parmar, Avasare and Pal.