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International Journal of Computational and Theoretical Chemistry

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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

DOI: 10.11648/j.ijctc.20170502.11

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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

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