Peverati, R; Siegel, J S; Baldridge, K K (2009). Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation. Physical Chemistry Chemical Physics (PCCP), 11(14):2387-2395.
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Abstract
A computational investigation is carried out on the parent triaziridine and as a function of N-substituents. Assessment of heat of formation, ring strain energy, barriers to inversion of nitrogen, and NMR criteria leads to understanding of issues related to vicinal lone pair repulsion and aromatic stabilization. Results lead to the proposal of a potentially flat structure with a aromatic-like triaziridine system, N3(BH2)3.
| Item Type: | Journal Article, refereed, original work |
|---|---|
| Communities & Collections: | 07 Faculty of Science > Institute of Organic Chemistry |
| DDC: | 540 Chemistry |
| Language: | English |
| Date: | 2009 |
| Deposited On: | 14 Jan 2010 15:43 |
| Last Modified: | 23 Nov 2012 16:49 |
| Publisher: | Royal Society of Chemistry |
| ISSN: | 1463-9076 |
| Publisher DOI: | 10.1039/b816782f |
| PubMed ID: | 19325970 |
| WoS Citation Count: | 2 |
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