Trapping CO2by Adduct Formation with Nitrogen Heterocyclic Carbenes (NHCs): A Theoretical Study

2017 ◽  
Vol 23 (44) ◽  
pp. 10604-10609 ◽  
Author(s):  
Ibon Alkorta ◽  
M. Merced Montero-Campillo ◽  
José Elguero
Keyword(s):  
Theoretical Study ◽  
Adduct Formation ◽  
Heterocyclic Carbenes ◽  
Nitrogen Heterocyclic

Adduct formation of [(η7-C7H7)Hf(η5-C5H5)] with isocyanides, phosphines and N-heterocyclic carbenes: An experimental and theoretical study

2009 ◽  
Vol 694 (7-8) ◽  
pp. 1244-1250 ◽  
Author(s):  
Susanne Büschel ◽  
Thomas Bannenberg ◽  
Cristian G. Hrib ◽  
Andreas Glöckner ◽  
Peter G. Jones ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Adduct Formation ◽  
Heterocyclic Carbenes

Adduct formation of [(η7-C7H7)Zr(η5-C5H5)] with phosphines and N-heterocyclic carbenes: An experimental and theoretical study

2006 ◽  
Vol 359 (15) ◽  
pp. 4797-4801 ◽  
Author(s):  
Robert J. Baker ◽  
Thomas Bannenberg ◽  
Andreas Kunst ◽  
Sören Randoll ◽  
Matthias Tamm
Keyword(s):  
Theoretical Study ◽  
Adduct Formation ◽  
Heterocyclic Carbenes

Application of Nitrogen Heterocyclic Carbenes in Organocatalysis

2020 ◽  
Vol 09 ◽  
Author(s):  
Minita Ojha ◽  
R. K. Bansal
Keyword(s):  
Asymmetric Catalysis ◽  
Building Blocks ◽  
Structural Features ◽  
Heterocyclic Carbenes ◽  
Stetter Reaction ◽  
Metal Pollutants ◽  
Synthetic Strategy ◽  
Wide Range ◽  
Benzoin Condensation ◽  
Nitrogen Heterocyclic

Background: During the last two decades, horizon of research in the field of Nitrogen Heterocyclic Carbenes (NHC) has widened remarkably. NHCs have emerged as ubiquitous species having applications in a broad range of fields, including organocatalysis and organometallic chemistry. The NHC-induced non-asymmetric catalysis has turned out to be a really fruitful area of research in recent years. Methods: By manipulating structural features and selecting appropriate substituent groups, it has been possible to control the kinetic and thermodynamic stability of a wide range of NHCs, which can be tolerant to a variety of functional groups and can be used under mild conditions. NHCs are produced by different methods, such as deprotonation of Nalkylhetrocyclic salt, transmetallation, decarboxylation and electrochemical reduction. Results: The NHCs have been used successfully as catalysts for a wide range of reactions making a large number of building blocks and other useful compounds accessible. Some of these reactions are: benzoin condensation, Stetter reaction, Michael reaction, esterification, activation of esters, activation of isocyanides, polymerization, different cycloaddition reactions, isomerization, etc. The present review includes all these examples published during the last 10 years, i.e. from 2010 till date. Conclusion: The NHCs have emerged as versatile and powerful organocatalysts in synthetic organic chemistry. They provide the synthetic strategy which does not burden the environment with metal pollutants and thus fit in the Green Chemistry.

Theoretical study of the mechanism for the sequential N–O and N–N bond cleavage within N2O adducts of N-heterocyclic carbenes by a vanadium(iii) complex

2016 ◽  
Vol 45 (3) ◽  
pp. 1047-1054 ◽  
Author(s):  
Robert Robinson ◽  
Miranda F. Shaw ◽  
Robert Stranger ◽  
Brian F. Yates
Keyword(s):  
Theoretical Study ◽  
Bond Cleavage ◽  
Heterocyclic Carbenes

The addition of N-heterocyclic carbene (NHC) increases the activity of N2O towards cleavage of both the N–O and N–N bonds.

Ligand Properties of Boron-Substituted Five-, Six-, and Seven-Membered Heterocyclic Carbenes: A Theoretical Study

2013 ◽  
Vol 32 (11) ◽  
pp. 3238-3248 ◽  
Author(s):  
Ashwini K. Phukan ◽  
Ankur Kanti Guha ◽  
Satyajit Sarmah
Keyword(s):  
Theoretical Study ◽  
Heterocyclic Carbenes

Coordination chemistry of half-open trozircenes: Adduct formation of [(η7-C7H7)Zr(η5-2,4-C7H11)] with isocyanides, phosphines and N-heterocyclic carbenes

2010 ◽  
Vol 364 (1) ◽  
pp. 23-29 ◽  
Author(s):  
Andreas Glöckner ◽  
Atta M. Arif ◽  
Richard D. Ernst ◽  
Thomas Bannenberg ◽  
Constantin G. Daniliuc ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Adduct Formation ◽  
Heterocyclic Carbenes

scholarly journals Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

2020 ◽  
Author(s):  
Yumiao Ma
Keyword(s):  
Oxygen Atom ◽  
Density Functional ◽  
Room Temperature ◽  
High Reactivity ◽  
Heterocyclic Carbenes ◽  
Oxygen Atom Transfer ◽  
Functional Theory ◽  
New Methodologies ◽  
Computational Research ◽  
Nitrogen Heterocyclic

The formal oxygen atom transfer (OAT) reaction with nitrogen heterocyclic carbenes (NHCs) as oxygen atom acceptor was designed and studied by density functional theory (DFT) calculations. Several properly designed NHCs were predicted to exhibit high reactivity towards the formal OAT reaction with aldehydes, in the presence of an intramolecular phosphine motif, which provides a new method to generate phosphorus ylide from aldehydes. Furthermore, the OAT reaction of NHCs with carbon dioxide (CO<sub>2</sub>) was predicted to occur at room temperature to release carbon monoxide, aided by an intramolecular nucleophile. These results may give insights about new methodologies for ylide preparation and CO<sub>2</sub> reduction.

Binding indirect greenhouse gases OCS and CS2by nitrogen heterocyclic carbenes (NHCs)

2018 ◽  
Vol 20 (29) ◽  
pp. 19552-19559 ◽  
Author(s):  
M. Merced Montero-Campillo ◽  
Ibon Alkorta ◽  
José Elguero
Keyword(s):  
Greenhouse Gases ◽  
Ab Initio ◽  
Carbon Disulfide ◽  
Carbonyl Sulfide ◽  
Heterocyclic Carbenes ◽  
High Level ◽  
Nitrogen Heterocyclic

Carbon disulfide (CS2) and carbonyl sulfide (OCS) are indirect greenhouse gases that can be effectively trapped by classical, abnormal and remote nitrogen heterocyclic carbenes (NHCs), according to high levelab initiocalculations.

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