Search
Now showing items 1-10 of 59
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 ...
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 ...
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) ...
Conformational transition of Aβ42 inhibited by a mimetic peptide. A molecular modeling study using QM/MM calculations and QTAIM analysis
(Elsevier, 2016-03)
The main pathogenic event in Alzheimer's disease is believed to be the aggregation of the amyloid β-peptides into toxic aggregates. In a previous work we designed a mimetic peptide possessing a significant aggregation ...
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. ...
Molecular properties of the PCO radical: heat of formation and the isomerization pathways
(Springer, 2014-02-01)
The potential energy surface of [P,C,O] system in the ground state was investigated by quantum chemical methods. Four different isomers were characterized at the B3LYP/aug-cc-pVTZ: COP (i1), cPCO (i2), PCO (i3), and CPO ...
Isatin-Schiff base copper(II) complexes-A DFT study of the metal-ligand bonding situation
(WILEY-BLACKWELLMALDEN, 2013-08-02)
Herein, we report results of calculations based on density functional theory (BP86/TZVP) of a set of isatin-Schiff base copper(II) and related complexes, 1-12, that have shown significant pro-apoptotic activity toward ...
Assessing parameter suitability for the strength evaluation of intramolecular resonance assisted hydrogen bonding in O-carbonyl hydroquinones
(MDPI AG, 2019)
© 2019 by the authors.Intramolecular hydrogen bond (IMHB) interactions have attracted considerable attention due to their central role in molecular structure, chemical reactivity, and interactions of biologically active ...