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Article: Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation
| Title | Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation |
|---|---|
| Authors | |
| Issue Date | 2009 |
| Citation | Physical Chemistry Chemical Physics, 2009, v. 11, n. 14, p. 2387-2395 How to Cite? |
| 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 π aromatic-like triaziridine system, N3(BH2) 3. © the Owner Societies 2009. |
| Persistent Identifier | http://hdl.handle.net/10722/341472 |
| ISSN | 2023 Impact Factor: 2.9 2023 SCImago Journal Rankings: 0.721 |
| ISI Accession Number ID |
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Peverati, Roberto | - |
| dc.contributor.author | Siegel, Jay S. | - |
| dc.contributor.author | Baldridge, Kim K. | - |
| dc.date.accessioned | 2024-03-13T08:43:04Z | - |
| dc.date.available | 2024-03-13T08:43:04Z | - |
| dc.date.issued | 2009 | - |
| dc.identifier.citation | Physical Chemistry Chemical Physics, 2009, v. 11, n. 14, p. 2387-2395 | - |
| dc.identifier.issn | 1463-9076 | - |
| dc.identifier.uri | http://hdl.handle.net/10722/341472 | - |
| dc.description.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 π aromatic-like triaziridine system, N3(BH2) 3. © the Owner Societies 2009. | - |
| dc.language | eng | - |
| dc.relation.ispartof | Physical Chemistry Chemical Physics | - |
| dc.title | Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation | - |
| dc.type | Article | - |
| dc.description.nature | link_to_subscribed_fulltext | - |
| dc.identifier.doi | 10.1039/b816782f | - |
| dc.identifier.scopus | eid_2-s2.0-67649208960 | - |
| dc.identifier.volume | 11 | - |
| dc.identifier.issue | 14 | - |
| dc.identifier.spage | 2387 | - |
| dc.identifier.epage | 2395 | - |
| dc.identifier.isi | WOS:000264640100005 | - |