Now showing items 1-10 of 15
An information-theoretic resolution of the ambiguity in the local hardness
(Royal Society of Chemistry, 2014)
The ambiguity of the local hardness is resolved by using information theory to select definitions of the local hardness that are as close as possible to a well-defined approximate formula for the local hardness. A condensed ...
Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series
We present benchmark values for the electronic chemical potential and chemical hardness from reference data for ionization potentials and electron affinities. In cases where the energies needed to compute these quantities ...
ISOMORPHIC LOCAL HARDNESS AND POSSIBLE LOCAL VERSION OF HARD–SOFT ACIDS–BASES PRINCIPLE
(CRC PRESS INC., 2013)
How reliable is the hard-soft acid-base principle? An assessment from numerical simulations of electron transfer energies
By computing the electron-transfer energies for two million simulated double acid-base exchange reactions, we assess the reliability of the global hard-soft acid-base (HSAB) principle. We find that the HSAB principle is ...
HOW RELIABLE IS THE HARD-SOFT ACID-BASE PRINCIPLE? AN ASSESSMENT FROM NUMERICAL SIMULATIONS OF ELECTRON TRANSFER ENERGIES
(THE ROYAL SOCIETY OF CHEMISTRY, 2013)
The HSAB principle from a finite-temperature grand-canonical perspective
(Springer New York LLC, 2017)
© 2017, Springer-Verlag GmbH Germany.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 ...
The HSAB principle from a finite temperature grand‑canonical perspective
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 ...
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 ...
Global and local analysis of the gas-phase acidity of haloacetic acids
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 ...
Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity
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 ...