INVESTIGADORES
DUARTE dario jorge roberto
artículos
Título:
Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: Classical species, alternate sites and ring fragmentation.
Autor/es:
MARGARIDA S. MIRANDA; DARÍO J. R. DUARTE; JOAQUIM C. G. ESTEVES DA SILVA; JOEL F. LIEBMAN
Revista:
CANADIAN JOURNAL OF CHEMISTRY
Editorial:
NATL RESEARCH COUNCIL CANADA-N R C RESEARCH PRESS
Referencias:
Lugar: Ottawa; Año: 2015 vol. 93 p. 1 - 7
ISSN:
0008-4042
Resumen:
A computational study has been performed for protonated oxygen or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.
