International Journal of Computational and Theoretical Chemistry

Volume 5, Issue 2, March 2017

  • Density Functional Theory (B3LYP/6-31G*) Study of Toxicity of Polychlorinated Dibenzofurans

    Sabitu Babatunde Olasupo, Adamu Uzairu, Balarabe Sarki Sagagi

    Issue: Volume 5, Issue 2, March 2017
    Pages: 14-24
    Received: 25 February 2017
    Accepted: 22 March 2017
    Published: 13 April 2017
    Abstract: Quantitative Structure Toxicity Relationship (QSTR) study was applied to a dataset of 35 polychlorinated dibenzofurans (PCDFs) to investigate the relationship between toxicities of the compounds and their structures by employing Density Functional Theory (DFT) (B3LYP/6-31G*) method to compute their quantum molecular descriptors. The model was built... Show More