Introducing "UCA-FUKUI" software: reactivity-index calculations.

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.

DOI: 10.1007/s00894-014-2492-1

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Cite this paper

@article{SnchezMrquez2014IntroducingS, title={Introducing "UCA-FUKUI" software: reactivity-index calculations.}, author={Jes{\'u}s S{\'a}nchez-M{\'a}rquez and David Zorrilla and Antonio S{\'a}nchez-Coronilla and Desire{\'e} M de los Santos and Javier Navas and Concha Fern{\'a}ndez-Lorenzo and Rodrigo Alc{\'a}ntara and Joaqu{\'i}n Mart{\'i}n-Calleja}, journal={Journal of molecular modeling}, year={2014}, volume={20 11}, pages={2492} }