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Relation between bond order and delocalization index of QTAIM
(Elsevier, 2020)
Identification of carbonium and carbenium ions by QTAIM
(Sociedade Brasileira de Química, 2009)
A ferramenta de Gassman-Fentiman da demanda crescente de elétrons foi usada para identificar íons carbênios e íons carbônios. Contudo, devido ao seu entendimento ambíguo, ela foi pivô de uma disputa histórica. Nós aplicamos ...
Experimental and theoretical studies of the [3,3]-sigmatropic rearrangement of prenyl azides
(Royal Society of Chemistry, 2017-10)
[3,3]-Sigmatropic rearrangement of isoprenyl azides has been extensively investigated in an experimental and theoretical level. Prenylazides with different chain lengths and phenyl prenylazide have been synthesized. NMR ...
Physical meaning of the QTAIM topological parameters in hydrogen bonding
(Springer, 2014-10)
This work examined the local topological parameters of charge density at the hydrogen bond (H-bond) critical points of a set of substituted formamide cyclic dimers and enolic tautomers. The analysis was performed not only ...
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); ...
Molecular Insight into the Interaction Mechanisms of Amino-2H-Imidazole Derivatives With BACE1 Protease: A QM/MM and QTAIM Study
(Wiley, 2015-03)
In this study, we described quantitatively the interactions between two new amino-2H-imidazole inhibitors ((R)-1t and (S)-1m) and BACE1 using a hybrid quantum mechanics-molecular mechanical (QM/MM) method together with a ...