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Author(s): Robert C Mawhinney
A combination of density-functional theory and natural resonance theory has been used to show that a complete description of the electronic structure of nitrilimines, R(1)CNNR(2), requires four resonance structures (propargylic, allenic, 1,3-dipolar and car...
Article GUID: 15306921
Author(s): Robert C Mawhinney
The 13C chemical shifts in selected nitrilimines, nitriles, acetylenes, allenes, and singlet carbenes have been calculated using density-functional theory [PBE0/6-311++G(2df,pd)] and the gauge including atomic orbital (GIAO) method. The effects of substitut...
Article GUID: 18062684
| Title: | Characterizing nitrilimines with nuclear magnetic resonance spectroscopy. A theoretical study |
| Authors: | Robert C Mawhinney |
| Link: | https://pubmed.ncbi.nlm.nih.gov/18062684/ |
| DOI: | 10.1021/jp709968d |
| Category: | |
| PMID: | 18062684 |
| Dept Affiliation: | CHEMBIOCHEM
1 Centre for Research in Molecular Modeling and Department of Chemistry and Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, Quebec H4B 1R6, Canada. |
Description: |
The 13C chemical shifts in selected nitrilimines, nitriles, acetylenes, allenes, and singlet carbenes have been calculated using density-functional theory [PBE0/6-311++G(2df,pd)] and the gauge including atomic orbital (GIAO) method. The effects of substitution on the 13C chemical shifts in nitrilimines, R1-CNN-R2, have been examined. The carbon nucleus is generally found to be deshielded by substituents in the order CH3 < NH2 < OH < F. Comparison with nitriles, acetylenes, and allenes shows that... |
