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Molecular interactions from the density functional theory for chemical reactivity: interaction chemical potential, hardness, and reactivity principles
(Frontiers Media, 2022)
In the first paper of this series, the authors derived an expression for the
interaction energy between two reagents in terms of the chemical reactivity
indicators that can be derived from density functional perturbation ...
Global and local analysis of the gas-phase acidity of haloacetic acids
(2000)
The relative gas-phase acidity of halosubstituted acetic acids CH2XCO2H, CHX2CO2H and CX3CO2H (X = F, CI, and Br) is analyzed in terms of global and local descriptors of reactivity. The model is based on the analysis of ...
Scrutiny of the HSAB principle in some representative acid-base reactions
(American Chemical Society, 2001)
A thorough quantitative analysis of the HSAB principle is performed. Complex formation reactions of a typical soft acid, Ag+, and typical hard acid, HF, with the bases XH3 (X = N, P, As) are studied using the DFT/B3LYP ...
Etapas iniciais de reações complexas através do softness local dos reagentes isoladosEtapas iniciais de reações complexas através do softness local dos reagentes isolados
(Universidade Federal de Santa Maria, 1999)
Using the Reactivity-Selectivity Descriptor Df(r) in Organic Chemistry
(2007)
This chapter discusses the uses of reactivity–selectivity descriptor in organic chemistry. The reactivity–selectivity descriptor that characterizes the reactive behavior of the different topological regions within a molecule ...
Supercritical CO2 extraction of Chilean hop (Humulus lupulus) ecotypes
(JOHN WILEY & SONS LTD, 2003)
Hops (Humulus lupulus L) have very stringent requirements of diurnal light hours during flowering. Thus, the beer industry is permanently assessing new agricultural land to grow hops, southern Chile being an excellent ...
The hsab principle from a finite-temperature grand-canonical perspective
(2017)
We provide a new proof for Pearson's hard/soft acid/base (HSAB) principle. Unlike alternative proofs, we do not presuppose a simplified parabolic dependence on the energy of the system with respect to changes in its number ...
Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity
(2000)
Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...