Electrophilicity-Based Charge Transfer Descriptor
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- 27 January 2007
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 111 (7), 1358-1361
- https://doi.org/10.1021/jp0649549
Abstract
In line with the charge transfer (ΔNmax = −μ/η) 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.Keywords
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