Coumaraz-2-on-4-ylidene: Ambiphilic N-Heterocyclic Carbenes with a Tunable Electronic Structure

2018 ◽  
Vol 130 (28) ◽  
pp. 8739-8743 ◽  
Author(s):  
Hayoung Song ◽  
Hyunho Kim ◽  
Eunsung Lee
Keyword(s):  
Electronic Structure ◽  
Heterocyclic Carbenes

Aryl-substituted Triarsiranes: Synthesis and Reactivity

2020 ◽  
Author(s):  
André Schumann ◽  
Jonas Bresien ◽  
Malte Fischer ◽  
Christian Hering-Junghans
Keyword(s):  
Organic Chemistry ◽  
Electronic Structure ◽  
Heterocyclic Carbenes ◽  
Synthetic Approaches ◽  
Inorganic And Organic

Cyclotriarsanes are rare and limited synthetic approaches have hampered reactivity studies on these systems. Described in here is a scalable synthetic protocol towards (AsAr)<sub>3</sub> (Ar = Dip, 2,6-<sup>i</sup>Pr<sub>2</sub>-C<sub>6</sub>H<sub>3</sub>; Tip, 2,4,6-<sup>i</sup>Pr<sub>3</sub>-C<sub>6</sub>H<sub>2</sub>), which allowed to study their reactivity towards [Cp<sub>2</sub>Ti(C<sub>2</sub>(SiMe<sub>3</sub>)<sub>2</sub>], affording titanocene diarsene complexes and towards N-heterocyclic carbenes (NHCs) to give straightforward access to a variety of NHC-arsinidene adducts. The electronic structure of the titanium diarsene complxes has been studied and they are best described as Ti(IV) species with a doubly reduced As<sub>2</sub>Ar<sub>2</sub> ligand. These findings will make (AsAr)<sub>3</sub> valuable precursors in the synthetic inorganic and organic chemistry.

scholarly journals NHC Ligated Oximes: Exploring the Electronic Structure and Properties

2021 ◽  
Author(s):  
Mohammad Ovais Dar ◽  
Gurudutt Dubey ◽  
Tejender Singh ◽  
Prasad Bharatam
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Functional Group ◽  
Functional Unit ◽  
Chemical Species ◽  
Heterocyclic Carbenes ◽  
Coordination Interaction ◽  
Structure And Properties ◽  
Main Group Elements ◽  
The Past

Compounds with (NHC)→E coordination bond are being generated and their chemistry is being explored over the past 15 years (NHC= N-heterocyclic carbenes, E = main group elements). Many examples of species with N-heterocyclic olefins (NHOs) are known, which exhibit umpolung chemistry. Increasing number of chemical species, which carry NHC as a functional unit, are being reported. There is a need to understand their electronic structure. Alkylated imidazole oximes (cationic, found useful in medicinal chemistry) ((NHC)-C(H)=N-OH(+)) carry NHC unit as a functional group. Similarly, the corresponding nitroso-N-heterocyclic olefins ((NHC)=C(R)-N=O) also carry NHC as a functional unit. It is important to establish the interaction between the NHC unit and the rest part of the molecule in these species. Density functional (DFT) study has been carried out to explore the electronic structure details of a few oximes and nitroso NHOs. The results indicate that a structure with NHC→C coordination interaction can be considered as one of the resonance structures of these species.

The study of the electronic structure of some N-heterocyclic carbenes (NHCs) by variable energy photoelectron spectroscopy

2015 ◽  
Vol 17 (16) ◽  
pp. 10656-10667 ◽  
Author(s):  
Branka Kovač ◽  
Ivan Ljubić ◽  
Antti Kivimäki ◽  
Marcello Coreno ◽  
Igor Novak
Keyword(s):  
Electronic Structure ◽  
Synchrotron Radiation ◽  
Computational Methods ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Heterocyclic Carbenes ◽  
Photoelectron Spectra ◽  
X Ray ◽  
Variable Energy

UV and X-ray photoelectron spectra of three N-heterocyclic carbenes under synchrotron radiation reveal details of their electronic structure and are used as a benchmark to test computational methods for treating core ionizations in systems with unusual electronic structures.

A simple route to phosphamethine cyanines from S,N-heterocyclic carbenes

2016 ◽  
Vol 45 (5) ◽  
pp. 2138-2147 ◽  
Author(s):  
Justin F. Binder ◽  
Andrea M. Corrente ◽  
Charles L. B. Macdonald
Keyword(s):  
Electronic Structure ◽  
Heterocyclic Carbenes ◽  
Simple Route

The reaction between a triphosphenium salt and S,N-heterocyclic carbenes grants phosphamethine cyanines with a different electronic structure than those of their NHC-ligated analogues.

scholarly journals Aryl-substituted Triarsiranes: Synthesis and Reactivity

2020 ◽  
Author(s):  
André Schumann ◽  
Jonas Bresien ◽  
Malte Fischer ◽  
Christian Hering-Junghans
Keyword(s):  
Organic Chemistry ◽  
Electronic Structure ◽  
Heterocyclic Carbenes ◽  
Synthetic Approaches ◽  
Inorganic And Organic

Cyclotriarsanes are rare and limited synthetic approaches have hampered reactivity studies on these systems. Described in here is a scalable synthetic protocol towards (AsAr)<sub>3</sub> (Ar = Dip, 2,6-<sup>i</sup>Pr<sub>2</sub>-C<sub>6</sub>H<sub>3</sub>; Tip, 2,4,6-<sup>i</sup>Pr<sub>3</sub>-C<sub>6</sub>H<sub>2</sub>), which allowed to study their reactivity towards [Cp<sub>2</sub>Ti(C<sub>2</sub>(SiMe<sub>3</sub>)<sub>2</sub>], affording titanocene diarsene complexes and towards N-heterocyclic carbenes (NHCs) to give straightforward access to a variety of NHC-arsinidene adducts. The electronic structure of the titanium diarsene complxes has been studied and they are best described as Ti(IV) species with a doubly reduced As<sub>2</sub>Ar<sub>2</sub> ligand. These findings will make (AsAr)<sub>3</sub> valuable precursors in the synthetic inorganic and organic chemistry.

Homologues of N-heterocyclic carbenes: Detection and electronic structure of N-bridgehead pyrido[a]-anellated 1,3,2-diazagermol-2-ylidenes

2009 ◽  
Vol 694 (3) ◽  
pp. 397-403 ◽  
Author(s):  
Farman Ullah ◽  
Anca I. Oprea ◽  
Markus K. Kindermann ◽  
Gabor Bajor ◽  
Tamas Veszprémi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Heterocyclic Carbenes

Synthesis, Electronic Structure, and Magnetism of [Ni(6-Mes)2]+: A Two-Coordinate Nickel(I) Complex Stabilized by Bulky N-Heterocyclic Carbenes

2013 ◽  
Vol 135 (37) ◽  
pp. 13640-13643 ◽  
Author(s):  
Rebecca C. Poulten ◽  
Michael J. Page ◽  
Andrés G. Algarra ◽  
Jennifer J. Le Roy ◽  
Isidoro López ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Heterocyclic Carbenes

Effects of the electronic structure of five-membered N-heterocyclic carbenes on insertion of silanes and boranes into the NHC C–N bond

2015 ◽  
Vol 44 (7) ◽  
pp. 3318-3325 ◽  
Author(s):  
Kalon J. Iversen ◽  
David J. D. Wilson ◽  
Jason L. Dutton
Keyword(s):  
Electronic Structure ◽  
Ring Expansion ◽  
Heterocyclic Carbenes ◽  
Theoretical Methods

The effect of varying the N-heterocyclic carbene (NHC) ligand on the ring expansion and endocyclic C–N activation of NHCs by silanes and boranes has been investigated with theoretical methods.

scholarly journals Experimental and quantum chemical studies of anionic analogues of N-heterocyclic carbenes

2018 ◽  
Vol 47 (22) ◽  
pp. 7445-7455 ◽  
Author(s):  
Haoyu Niu ◽  
Robert J. Mangan ◽  
Andrey V. Protchenko ◽  
Nicholas Phillips ◽  
Wiebke Unkrig ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Quantum Chemical ◽  
Heterocyclic Carbenes ◽  
Anionic Ligands ◽  
Chemical Studies ◽  
Quantum Chemical Studies

A combination of quantum chemical and synthetic/crystallographic methods have been employed to probe electronic structure in two series of anionic ligands related to the well-known NHC donor class.

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