caa a22 4500 475843525 CHVBK 20180406123907.0 cr unu---uuuuu 170329e20000401xx s 000 0 eng 10.1023/A:1027273730694 doi (NATIONALLICENCE)springer-10.1023/A:1027273730694 Nalewajski Roman K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Kraków, Poland aut Manifestations of the maximum complementarity principle for matching atomic softnesses in model chemisorption systems [Elektronische Daten] [Roman Nalewajski] The physical origins of the maximum complementarity principle for matching the acidic and basic fragments of reactants in molecular complexes are examined in terms of a network of the polarizational and charge transfer flows of electrons. A connection to the familiar structural rules of Gutmann is made and the principle implications for the adsorption complexes in heterogeneous catalysis are discussed. Illustrative examples of the complementary displacement patterns of the atomic charges in selected toluene-V2O5 and allyl-MoO3 chemisorption systems (from the charge sensitivity analysis) are presented and rationalized using maps of the Hartree-Fock electrostatic potential around the isolated reactants. Finally, the maximum complementarity rule in terms of the Fukui function indices is tested as diagnostic tool for predicting the preferred transition state in a series of the 1,3-dipolar cycloaaditions. Kluwer Academic Publishers, 2000 acidic/basic properties nationallicence adsorption complex allyl-MoO3 nationallicence adsorption complex toluene-V2O5 nationallicence cyclization reactions nationallicence donor-acceptor interactions: regional complementarity rules nationallicence Fukui function indices of atoms in molecules nationallicence Gutmann rules nationallicence heterogeneous catalysis nationallicence path-selectivity criteria nationallicence softnesses of atoms in molecules nationallicence theory of chemical reactivity nationallicence transition-state complexes nationallicence Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 469-485 1022-5528 11-12:1-4<469 2000 11-12 11244 https://doi.org/10.1023/A:1027273730694 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1023/A:1027273730694 text/html Onlinezugriff via DOI NATIONALLICENCE 100 1- Nalewajski Roman K. Gumiński Department of Theoretical Chemistry, Jagiellonian University, R. Ingardena 3, 30-060 Kraków, Poland aut NATIONALLICENCE 773 0- Topics in Catalysis Kluwer Academic Publishers-Plenum Publishers 11-12/1-4(2000-04-01), 469-485 1022-5528 11-12:1-4<469 2000 11-12 11244 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer