Buscar
Mostrando ítems 1-10 de 143
Comparación de los índices locales de reactividad Fukui de una serie de aldehídos
(Sociedad Química del Perú, 2008)
Ground and excited state similarity studies by means of Fukui and dual-descriptor matrices
(Elsevier Science, 2012-10)
This Letter reports a quantitative study of the similarity between the Fukui matrices corresponding to the ground state and those of the first excited state of a molecular system, as well as between the dual-descriptor ...
Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory
(Royal Society of Chemistry, 2013-04-19)
This work deals with the Fukui and dual reactivity descriptors within the framework of the spinpolarized density functional theory. The first and second derivatives of the electron density and the spin density with respect ...
Further exploration of the Fukui function, hardness, and other reactivity indices and its relationships within the Kohn-Sham scheme
(2007)
The Fukui function, hardness, and other reactivity indices defined in the context of the Kohn-Sham scheme have been further examined following up previous developments. An equation analogue to the Berkowitz-Parr relationship ...
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity
(Springer, 2013)
In our quest to explore molecules with chemically
significant regions where the Fukui function is negative, we
explored reactions where the frontier orbital that indicates
the sites for electrophilic attack is not the ...
Local electrophilicity
(Springer Verlag, 2018)
© 2018, Springer-Verlag GmbH Germany, part of Springer Nature. In this work some possibilities for deriving a local electrophilicity are studied. First, we consider the original definition proposed by Chattaraj, Maiti, and ...
Polyfuran-based chemical sensors: Identification of promising derivatives via DFT calculations and fully atomistic reactive molecular dynamics
(2020-12-05)
Organic polymers are promising materials for the design of active layers of chemical sensors. In this context, polyfuran (PF) derivatives have not been largely investigated, mainly due to stability problems and poorer ...
Theoretical and experimental studies on the electronic, optical, and structural properties of poly-pyrrole-2-carboxylic acid films
(Elsevier BVAmsterdam, 2013-11)
A theoretical approach is used here to explain experimental results obtained from the electrosynthesis of polypyrrole-2-carboxylic acid (PPY-2-COOH) films in nonaqueous medium. An analysis of the Fukui function (reactivity ...
Electrochemical oxidation of sulfamethazine on a glassy carbon electrode modified with graphene and gold nanoparticles
(Elsevier B.V., 2016-02-20)
This work presents a comprehensive investigation of the oxidation mechanism of sulfamethazine (SMZ) combining electrochemical experiments and molecular modelling techniques. Cyclic voltammetry and differential pulse ...