UCA FUKUI, equivalences between versions 1 and 2.
In this video, the equivalences between versions 1 and 2 of the UCA-FUKUI
software are shown.
R E F E R E N C E:
Title: Introducing “UCA-FUKUI” software: reactivity-index calculations.
Authors: Jesús Sánchez-Márquez et al.
Journal: J. Mol. Model. 20, 2492 (2014).
https://doi.org/10.1007/s00894-014-24...
Abstract:
A new software (UCA-FUKUI) has been developed to facilitate the theoretical study of chemical reactivity. This program can calculate global parameters like hardness, softness, philicities, and Fukui condensed functions, and also local parameters from the condensed functions. To facilitate access to the program we have developed a very easy-to-use interface. We have tested the performance of the software by calculating the global and local reactivity indexes of a group of representative
molecules. Finite difference and frontier molecular orbital methods were compared and their correlation tested. Finally, we have extended the analysis to a set of ligands of importance in coordination chemistry, and the results are compared with the exact calculation. As a general trend, our study shows the existence of a high correlation between global parameters, but a weaker correlation between local parameters.
Conclusions:
The UCA-FUKUI software, which calculates the most standard chemical reactivity parameters, was developed. It can calculate global hardness, softness, philicity, condensed Fukui functions and their related parameters (local hardness and local philicities). The program results were tested on a reasonable number of molecules and its correct behavior was proven.
To show the usefulness of the software, it was applied to compare the finite difference and frontier molecular orbital methods for a molecule sample. The study shows a high correlation between global parameters and a weaker correlation between local parameters. The nucleophilicity in a ligand set was also studied to check previously obtained results and we found that the results were similar.
The Software can be downloaded from:
https://github.com/jesamar1974/UCA_FU...
or
https://d127.uca.es/software/UCA-FUKU...
...
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