Chemical reactivity analysis on 33′44′55′-hexa chlorobiphenyl—A DFT approach

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The toxicity of 33′44′55′-hexa chlorobiphenyl (HCBP), a non-ortho substituted polychlorinated biphenyl (PCB) is analyzed using the rotational energy barrier as well as some conceptual density functional theory (DFT) based global and local reactivity descriptors. The flexibility of the molecule is evident from the low value of rotational barrier height. The profiles of global reactivity descriptors and relative energy clearly demonstrate the overall toxic nature whereas the local descriptors provide information about the probable reactive sites of HCBP. The partial charge transfer during the interaction between HCBP and DNA bases/selected base pairs is also computed using Parr's formula. The flexibility and the electron accepting nature of HCBP are shown to be the dominant factors of its toxicity.