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PubMed Publications| Keyword search (4,165 papers available) |  |
"Robert C Mawhinney" Authored Publications:
| Title | Authors | PubMed ID | |
|---|---|---|---|
| 1 | The electronic structure of nitrilimines revisited | Robert C Mawhinney | 15306921 CERMM |
| 2 | Characterizing nitrilimines with nuclear magnetic resonance spectroscopy. A theoretical study | Robert C Mawhinney | 18062684 CHEMBIOCHEM |
| 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 | ||||
| Publication: | The journal of physical chemistry. B | ||||
| Keywords: | |||||
| PMID: | 18062684 | Category: | Date Added: | 2007-12-08 | |
| 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. |
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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... |
