Issue 14, 2009

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

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
24 Sep 2008
Accepted
18 Dec 2008
First published
11 Feb 2009

Phys. Chem. Chem. Phys., 2009,11, 2387-2395

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

R. Peverati, J. S. Siegel and K. K. Baldridge, Phys. Chem. Chem. Phys., 2009, 11, 2387 DOI: 10.1039/B816782F

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