Now showing items 1-6 of 6

    • Comparison among four different ways to condense the Fukui function 

      Tiznado Vásquez, William; Chamorro, E.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2005)
      Four different ways to condense the Fukui function are compared. Three of them perform a numerical integration over different basins to define the condensed Fukui function, and the other one is the most traditional Fukui ...
    • Condensation of the highest occupied molecular orbital within the electron localization function domains 

      Chamorro, Eduardo; Duque, M.; Cárdenas Valencia, Carlos; Santos, J. C.; Tiznado Vásquez, William; Fuentealba Rosas, Patricio (INDIAN ACADEMY SCIENCES, 2005-09)
      Use of regions of space defined by topological analysis of electron localization function (ELF) as reactivity descriptors is explored. By starting from the fact that the ELF presents high values in the regions where it is ...
    • Definition of a nucleophilicity scale 

      Jaramillo, Paula; Domingo, Luis R.; Contreras Ramos, Renato; Tiznado Vásquez, William; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2006-07-06)
      This work deals with exploring some empirical scales of nucleophilicity. We have started evaluating the experimental indices of nucleophilicity proposed by Legon and Millen on the basis of the measure of the force constants ...
    • The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms 

      Cárdenas Valencia, Carlos; Tiznado Vásquez, William; Ayers, Paul W.; Fuentealba Rosas, Patricio (AMER CHEMICAL SOC, 2011-02-25)
      In the course of a reaction it is the shape of the Fukui potential that guides a distant reagent toward the site where an electrophile/nucleophile is willing to accept/ donate charge. In this paper we explore the ...
    • Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states 

      Alzate Morales, Jans; Tiznado Vásquez, William; Santos Vargas, Juan; Cárdenas Valencia, Carlos; Contreras Ramos, Renato (2007)
      We report a theoretical study on a series of CDK2 inhibitors using a set of global reactivity indices defined in terms of the density of states. The statistical analysis was performed on the basis of two groups of 11 and ...
    • Topological Analysis of the Fukui Function 

      Fuentealba Rosas, Patricio; Florez, Elizabeth; Tiznado Vásquez, William (2010)
      In this work an alternative to the analysis of the Fukui function will be presented and compared with the traditional condensed function. The topological analysis allows us to define basins corresponding to different ...