Electrophilicity-Based Charge Transfer Descriptor
J. PadmanabhanChemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India, and Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, IndiaRamakrishnan ParthasarathiChemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India, and Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, IndiaV. SubramanianChemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India, and Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, IndiaPratim Kumar ChattarajChemical Laboratory, Central Leather Research Institute, Adyar, Chennai 600 020, India, and Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India
2007en
ABI
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.
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