caa a22 4500 605511829 CHVBK 20210128100652.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s00894-015-2600-x doi (NATIONALLICENCE)springer-10.1007/s00894-015-2600-x New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function [Elektronische Daten] [Alejandro Morales-Bayuelo, Julio Caballero] The field of molecular quantum similarity (MQS) was introduced by Carbó-Dorca 30years ago. MQS currently suffers from numerous bottlenecks, for example when studying similarities in chemical reactivity, because there is no clear guidance on the best methodology to follow. For this reason, we have revisited this topic here. Today's search tools and methodologies have made an important contribution to studying steric and electronic effects in phosphine ligands (PR3). In this contribution, we propose a hybrid methodology joining (MQS) and chemical reactivity. Additionally, a chemical reactivity study using global and local reactivity descriptors was performed in the context of density functional theory (DFT). Phosphines are σ-donor and π-acceptor ligands, therefore reactivity descriptors allow us quantify the retrodonor process in terms of quantum similarity (QS). In this regard, new ways to characterize steric and electronic effects in phosphine ligands and their chemical bonds are presented in the QS context. Springer-Verlag Berlin Heidelberg, 2015 Phosphine ligand nationallicence Molecular quantum similarity nationallicence Reactivity descriptor nationallicence Density functional theory nationallicence Morales-Bayuelo Alejandro Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile aut Caballero Julio Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-11 1610-2940 21:3<1 2015 21 894 https://doi.org/10.1007/s00894-015-2600-x text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2600-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Morales-Bayuelo Alejandro Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile aut NATIONALLICENCE 700 1- Caballero Julio Centro de Bioinformática y Simulación Molecular (CBSM), Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/3(2015-03-01), 1-11 1610-2940 21:3<1 2015 21 894