Now showing items 1-10 of 122
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
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 ...
Molecular Insight into the Interaction Mechanisms of Amino-2H-Imidazole Derivatives With BACE1 Protease: A QM/MM and QTAIM Study
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 ...
Estudo teórico QTAIM e DFT dos compostos de coordenação: efeito quelato, titanocenos e ligação química
(Universidade Federal do Rio Grande do NorteBRUFRNPrograma de Pós-Graduação em QuímicaFísico-Química; Química, 2012-10-15)
This work is a study of coordination compounds by quantum theory of atoms in molecules (QTAIM), based on the topological analysis of the electron density of molecular systems, both theoretically and experimentally obtained. ...
The electronic density obtained from a QTAIM analysis used as molecular descriptor. A study performed in a new series of DHFR inhibitors
(Elsevier Science, 2017-04)
The results reported here indicate that the electron density obtained from a QTAIM analysis is an excellent descriptor of molecular interactions that stabilize and destabilize the formation of the ligand-receptor (L-R) ...
Multicenter (FX)n/NH3 Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction
(Molecular Diversity Preservation International, 2017-11)
In the present work an in depth deep electronic study of multicenter XBs (FX)n/NH3 (X = Cl, Br and n = 1–5) is conducted. The ways in which X∙∙∙X lateral contacts affect the electrostatic or covalent nature of the X∙∙∙N ...