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Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation


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.

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.

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.

Citations

4 citations in Web of Science®
4 citations in Scopus®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:2009
Deposited On:14 Jan 2010 14:43
Last Modified:05 Apr 2016 13:39
Publisher:Royal Society of Chemistry
ISSN:1463-9076
Publisher DOI:10.1039/b816782f
PubMed ID:19325970

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