Author(s): Padmanabhan J, Parthasarathi R, Subramanian V, Chattaraj PK
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Abstract In line with the charge transfer (DeltaNmax = -mu/eta) proposed by Parr et al. (Parr, R. G.; Szentpály, L. V.; Liu, S. J. Am. Chem. Soc. 1999, 121, 1922), we propose an electrophilicity-based charge transfer (ECT) descriptor in this paper and validate it through the interaction between a series of chlorophenols and DNA bases. Application of ECT can be extended to the interaction of any toxin with the biosystem.
This article was published in J Phys Chem A
and referenced in Journal of Physical Chemistry & Biophysics