ListarArtículos de revista por tema "QTAIM analysis"
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Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
(Canadian Science Publishing, 2015)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 ... -
Theoretical characterization of the chemical bonds of some three-membered ring compounds through QTAIM theory
(Springer, 2015)In this paper, we investigate the nature of the carbonyl and the intraring C–C, C–N, C–O, N–N, O–O and N–O bonds of cyclopropanone and the following cyclopropanone derivatives: aziridine-2-one (1); oxirane-2-one (2); ...