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Electrophilicity-Based Charge Transfer Descriptor

The Journal of Physical Chemistry A · 2007 · Vol. 111(7) · pp. 1358–1361

J. Padmanabhan✉(Indian Institute of Technology Kharagpur)Ramakrishnan Parthasarathi(Central Leather Research Institute)V. Subramanian(Indian Institute of Technology Kharagpur)Pratim Kumar Chattaraj(Central Leather Research Institute)

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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.

DNA and Nucleic Acid Chemistry Spectroscopy and Quantum Chemical Studies Photoreceptor and optogenetics researchElectrophileCharge (physics)Transfer (computing)ChemistryComputational chemistrySeries (stratigraphy)Combinatorial chemistryBiological systemChemical physicsComputer science

MeSH terms

AdenineCytosineDNAElectrochemistryGuanineModels, MolecularMolecular ConformationPolychlorinated BiphenylsThymineBase PairingQuantitative Structure-Activity Relationship