Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study

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 pe...

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Autores principales:	Saurabh Vinod Parmar, Vidya Avasare, Sourav Pal
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	Mn pincer complexes carbon dioxide hydrogenation NNN pincer ligands density functional theory Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/0116a3bed5d44b5a823b1a6768ccf047
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spelling	oai:doaj.org-article:0116a3bed5d44b5a823b1a6768ccf0472021-11-19T05:20:49ZUnraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study2296-264610.3389/fchem.2021.778718https://doaj.org/article/0116a3bed5d44b5a823b1a6768ccf0472021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.778718/fullhttps://doaj.org/toc/2296-2646Carbon 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.Saurabh Vinod ParmarVidya AvasareVidya AvasareSourav PalSourav PalFrontiers Media S.A.articleMn pincer complexescarbon dioxidehydrogenationNNN pincer ligandsdensity functional theoryChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Mn pincer complexes carbon dioxide hydrogenation NNN pincer ligands density functional theory Chemistry QD1-999
spellingShingle	Mn pincer complexes carbon dioxide hydrogenation NNN pincer ligands density functional theory Chemistry QD1-999 Saurabh Vinod Parmar Vidya Avasare Vidya Avasare Sourav Pal Sourav Pal Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
description	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.
format	article
author	Saurabh Vinod Parmar Vidya Avasare Vidya Avasare Sourav Pal Sourav Pal
author_facet	Saurabh Vinod Parmar Vidya Avasare Vidya Avasare Sourav Pal Sourav Pal
author_sort	Saurabh Vinod Parmar
title	Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
title_short	Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
title_full	Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
title_fullStr	Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
title_full_unstemmed	Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study
title_sort	unraveling the effect of aromatic groups in mn(i)nnn pincer complexes on carbon dioxide activation using density functional study
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/0116a3bed5d44b5a823b1a6768ccf047
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Unraveling the Effect of Aromatic Groups in Mn(I)NNN Pincer Complexes on Carbon Dioxide Activation Using Density Functional Study

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