Browsing by Subject "AB-initio"

Now showing items 1-2 of 2

    • Boron avoids cycloalkane-like structures in the LinBnH2n series 
      Vásquez Espinal, Alejandro; Torres Vega, Juan; Alvarez Thon, Luis; Fuentealba Rosas, Patricio; Islas, Rafael; Tiznado, William (Royal Society of Chemestry, 2016)
      The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic ...
    • Insights into the mechanism of an S N2 reaction from the reaction force and the reaction electronic flux 
      Giri, Santanab; Echegaray, Eleonora; Ayers, Paul W.; Núñez Vásquez, Álvaro; Lund Plantat, Fernando; Toro Labbé, Alejandro (American Chemical Society, 2012)
      The mechanism of a simple S N2 reaction, viz; OH - + CH 3F = CH 3OH + F - has been studied within the framework of reaction force and reaction electronic flux. We have computationally investigated three different types of ...