NMR detection of the strained metallacycles in organolithiums: theoretical study‡
Literature Information
Publication Date
2023-12-26
DOI
10.1039/D3OB01916K
Impact Factor
3.876
Authors
Mark V. Kaplanskiy, Valerii V. Karpov, Elena Yu. Tupikina, Alexander S. Antonov
View Original
Abstract
For the first time through quantum chemistry methods, the effective use of 1JCLi spin–spin coupling constants as descriptors for assessing the formation of strained metallacycles is demonstrated. Both acyclic organolithiums and 3- to 7-membered metallacycles are examined. 80 organolithium compounds, including both monomeric and dimeric species, with ligands containing fluorine, nitrogen, oxygen, and carbon (in the form of carbanions), are tested. In general, the 1JCLi values below 12 Hz for monomeric species and below 6 Hz for dimeric species serve as clear indicators of strained monomeric metallacycle formation (for 6Li nuclei). The primary contributor to the overall 1JCLi value is the Fermi-contact term, which correlates directly with the carbon-lithium interatomic distance and allows to distinguish between dimers and monomers.
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Source Journal
Organic & Biomolecular Chemistry
CiteScore:
3.4
Self-citation Rate:
10.3%
Articles per Year:
1041
Organic & Biomolecular Chemistry (OBC) publishes original and high impact research and reviews in organic chemistry. We welcome research that shows new or significantly improved protocols or methodologies in total synthesis, synthetic methodology or physical and theoretical organic chemistry as well as research that shows a significant advance in the organic chemistry or molecular design aspects of chemical biology, catalysis, supramolecular and macromolecular chemistry, theoretical chemistry, mechanism-oriented physical organic chemistry, medicinal chemistry or natural products. Articles published in the journal should report new work which makes a highly-significant impact in the field. Routine and incremental work is generally not suitable for publication in the journal. More details about key areas of our scope are below. In all cases authors should include in their article clear rationale for why their research has been carried out.
Recommended Compounds
1-(3-Bromophenyl)-4-oxocyclohexanecarboxylic acid
CAS Number:
1385694-53-0
Molecular Formula:
C13H13BrO3
![5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one structure](https://static.chemtradehub.com/structs/581/5814-41-5-0b01.webp "5,10-Dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one structure")
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