Quantum-chemical study of the reaction mechanism of 1,3-dioxanes with acetonitrile

Authors
Kuznetsov, VV
Citation
Vv. Kuznetsov, Quantum-chemical study of the reaction mechanism of 1,3-dioxanes with acetonitrile, RUSS J ORG, 36(7), 2000, pp. 1067-1068
Citations number
9
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
10704280 → ACNP
Volume
36
Issue
7
Year of publication
2000
Pages
1067 - 1068
Database
ISI
SICI code
1070-4280(200007)36:7<1067:QSOTRM>2.0.ZU;2-V
Abstract
AM1 estimation of the energy of intermediate ions in the reaction of 1,3-di oxanes with acetonitrile showed that under conditions of thermodynamic cont rol the yield of the target 5,6-dihydro-1,3-oxazines is determined by the r elative stability of the carbocation formed at the stage preceding addition of acetonitrile molecule.