E. Chamorro, J. Quijano, R. Notario
2003
Citations
0
Influential Citations
13
Citations
Journal
International Journal of Quantum Chemistry
Abstract
The gas-phase thermal decomposition of 3-hydroxypropionitrile, 3-hydroxybutyronitrile, and 3-hydroxy-3-methylbutyronitrile has been studied at the MP2/6-31G(d) level of theory at 683.15 K and 0.06 atm. Results based both in energy and structure data seem to indicate a favorable route of decomposition via a six-membered cyclic transition state (similar to those suggested for thermal decomposition of other related compounds, such as β-hydroxyketones, β-hydroxyalkenes, and β-hydroxyalkynes) rather than a four-membered cyclic transition state or even a quasiheterolytic pathway. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003