Browsing by Author "Contreras Ramos, Renato"

Now showing items 1-3 of 3

    • Empirical energy - Density relationships for the analysis of substituent effects in chemical reactivity 
      Pérez, Patricia; Simón-Manso, Y.; Aizman, Arie; Fuentealba Rosas, Patricio; Contreras Ramos, Renato (2000)
      Electronic substituent effects may be rationalized in terms of Hammett- like linear relationships between global energy-dependent quantities and local electronic descriptors of reactivity. These linear relationships are ...
    • Solvent effects on electrophilicity 
      Pérez, P.; Toro Labbé, Alejandro; Contreras Ramos, Renato (American Chemical Society, 2001)
      Continuum solvent effect on the electrophilicity index recently proposed by Parr and co-workers (Parr, R. G.; von Szentpaly, L.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922) is discussed in detail. Solvent effect is introduced ...
    • Woodward-Hoffmann rule in the light of the principles of maximum hardness and minimum polarizability: DFT ... 
      Chattaraj, Pratim; Fuentealba Rosas, Patricio; Gómez, Badhin; Contreras Ramos, Renato (2000)
      Electrocyclic transformation between cis-butadiene and cyclobutene has been studied at the HF and DFT levels with 6-311G** basis sets. The disrotatory stationary point with two imaginary vibrational frequencies is associated ...