| Keyword search (3,448 papers available) | |
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: | The electronic structure of nitrilimines revisited |
| Authors: | Robert C Mawhinney |
| Link: | https://pubmed.ncbi.nlm.nih.gov/15306921/ |
| DOI: | 10.1039/b407302a |
| Category: | |
| PMID: | 15306921 |
| Dept Affiliation: | CERMM
1 Centre for Research in Molecular Modeling and Department of Chemistry & Biochemistry, Concordia University, 7141 Sherbrooke Street West, Montreal, Quebec, Canada. |
Description: |
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 carbenic); appropriate substituents were shown to enhance the carbene character of nitrilimines to the point where they may be considered stable carbenes. |
