Browsing by Author "Santos, J. C."

Now showing items 1-4 of 4

    • 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 ...
    • Electrophilicity and spin polarization of simple substituted silylenes 
      Chamorro, Eduardo; Santos, J. C.; Escobar, C. A.; Pérez López, Patricia (ELSEVIER, 2006-11-11)
      The philicity indices, omega(N), and omega(+)(S), characterize a charge transfer process occurring at constant spin number, and the spin polarization for a process at constant number of electrons, respectively. These ...
    • Sigma-pi separation of the electron localization function and aromaticity 
      Santos, J. C.; Tiznado, William; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2004)
      The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept of resonance. The highest ...
    • The Markovnikov regioselectivity rule in the light of site activation models 
      Aizman, Arie; Contreras Ramos, Renato; Galván, M.; Cedillo, Andrés; Santos, J. C.; Chamorro, E. (2002)
      The electrophilic addition of HCl to a series of asymmetric alkenes-propene, 2-methyl-2-butene, styrene, 2-phenylpropene, and 1-cyanopropene-is used as a model system to study the regioselectivity Markovnikov rule using ...