Finding applications for BCTA


Bader Charge Topology Analysis can characterize chemical bonds. We are interested in knowing how this information relates to the chemical properties that are commonly known.
A tutorial on how to do Bader Charge Topology Analysis (BCTA) can be found here. Below is a list of topics to get the investigation started.
  1. People: Andante, Charlene
    Characterize the CC bond in C2H6, C2H4, C2H2.

    Create molecular models for C2H6, C2H4, C2H2.
    The box for these models should be large enough so that the minimum distance between periodic images are at least 6 Å apart. If you put the carbon chain along the x axis, then a 15*8*8 box should be large enough.
    Relax the structure untill convergence, then perform BCTA. Tabulate and report the density, Laplacian, eigenvectors and their corresponding eigenvalues for the CC bond.


  2. People: Lizbeth, Sahil
    Characterize the CC bonds in CH3CHCH2, CH2CCH2, CHCCH3, CH2CHCHCH2, CHCCHCH2.

    Create molecular models for CH3CHCH2, CH2CCH2, CHCCH3, CH2CHCHCH2, CHCCHCH2.
    The box for these models should be large enough so that the minimum distance between periodic images are at least 6 Å apart. If you put the carbon chain along the x axis, then a 15*8*8 box should be large enough.
    Relax the structure untill convergence, then perform BCTA. Tabulate and report the density, Laplacian, eigenvectors and their corresponding eigenvalues for the CC bonds, together with our conventional designation (double bond, triple bond, single bond, etc).


  3. People: Robbie, Tristan Zhang
    Characterize the ring for conjugated non-aromatic (C5H5), anti-aromatic (C4H4) and aromatic molecules (C6H6), the flat C8H8 and the tub shaped C8H8.

    Create molecular models for the molecules above.
    The box for these models should be large enough so that the minimum distance between periodic images are at least 6 Å apart. If you put the carbon ring in the xy plane a 12*12*8 box should be large enough.
    Relax the structure untill convergence, then perform BCTA. Tabulate and report the density, Laplacian, eigenvectors and their corresponding eigenvalues for the ring, together with our conventional designation (non-aromatic, anti-aromatic, aromatic).