Ab initio calculations of all indirect spin-spin coupling constants in the cis and tvans isomers of N,F, are discussed. The accuracy of the theoretical results is estimated and their values are compared with recent experimental data. Ab initio calculated values can be helpful in the analysis of the
The 15N-isotopomers of cis- and trans-difluorodiazine; A 19F NMR investigation of the two [AX]2 spin systems of 15N2F2
✍ Scribed by F. Aubke; G. Hägele; H. Willner
- Publisher
- John Wiley and Sons
- Year
- 1995
- Tongue
- English
- Weight
- 344 KB
- Volume
- 33
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
The decomposition of ^15^N~3~F at −20°C leads to cis‐ and trans‐^15^N~2~F~2~. The corresponding ^19^F NMR spectra were analysed as [AX]~2~ systems. ^19^F, ^15^N and ^14^N NMR spectra were simulated using the novel PC program systems DSYMPCD, DCYMPCD and WIN‐DAISY running under WIN‐NMR. Stereospecific coupling constants were obtained for both isomers. Comparison of the ^19^F NMR spectra from both the [^1/2^A^1/2^X]~2~ and the [^1^A^1/2^X]~2~ systems in ^15^N~2~F~2~ and ^14^N~2~F~2~ overcomes the inherent ambiguities of the [AX]~2~ analysis.
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