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Theory of non-local (pair site) reactivity from model static-density response functions
(Springer New York, 1998)
Activation is a fundamental and well-known concept in chemistry. It may be qualitatively defined as an increase in the chemical reactivity pattern of a molecule at a given site k when the system is locally perturbed at a ...
Some remarks on the interpretation of the local atomic reactivity indices within the Klopman Peradejordi Gomez (KPG) method. I. Theoretical analysis
(RJPBCS Research Journal Pharmaceutical, 2018)
The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The ...
Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures
(2021-12-01)
Melanins are natural macromolecules present in several organisms responsible for photoprotection, photosensitivity, ion chelation, and thermoregulation. Such materials have attracted attention due to their interesting ...
On the catalytic effect of water in the intramolecular diels-alder reaction of quinone systems: A theoretical study
(2012)
The mechanism of the intramolecular Diels-Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using ...
Integrated Local and Coordinated Overvoltage Control to Increase Energy Feed-In and Expand DER Participation in Low-Voltage Networks
(2022-01-01)
Large amounts of active power injection by inverter-interfaced distributed energy resources (DER) is a common cause of overvoltage in low-voltage networks. Hence, local active and reactive power control (i.e., Volt/Watt ...
Chemical bonding and reactivity: A local thermodynamic viewpoint
(Elsevier, 1999)
The possibility of gaining insight into chemical bonding and reactivity through various local temperatures and associated entropy densities is explored. Comparisons of these quantities with other local reactivity descriptors ...
Theoretical study of the local reactivity of electrophiles of the type MPR 3 + (M=Cu, Ag, Au ;R=-H, -Me, -Ph)
(2012)
Reactivity prediction in the series of MPR 3 + fragments (M=Au, Ag, Cu; R=-H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local ...
A local extension of the electrophilicity index concept
(2012)
A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following ...
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 ...
Local reactivity descriptors from degenerate frontier molecular orbitals
(2009)
Conceptual Density Functional Theory (DFT) has proposed a set of local descriptors to measure the reactivity on specific sites of a molecule, as an example dual descriptor has been successfully used in analyzing interesting ...