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NHC Ligated Oximes: Exploring the Electronic Structure and Properties
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  • Mohammad Ovais Dar,
  • Gurudutt Dubey,
  • Tejender Singh,
  • Prasad V Bharatam
Mohammad Ovais Dar
National Institute of Pharmaceutical Education and Research
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Gurudutt Dubey
National Institute of Pharmaceutical Education and Research
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Tejender Singh
National Institute of Pharmaceutical Education and Research
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Prasad V Bharatam
National Institute of Pharmaceutical Education and Research
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Abstract

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.

Peer review status:UNDER REVIEW

10 Oct 2021Submitted to International Journal of Quantum Chemistry
11 Oct 2021Submission Checks Completed
11 Oct 2021Assigned to Editor
01 Nov 2021Reviewer(s) Assigned
17 Nov 2021Review(s) Completed, Editorial Evaluation Pending
22 Nov 2021Editorial Decision: Revise Major
04 Jan 20221st Revision Received
04 Jan 2022Submission Checks Completed
04 Jan 2022Assigned to Editor
04 Jan 2022Reviewer(s) Assigned