Literature DB >> 17256919

Electrophilicity-based charge transfer descriptor.

J Padmanabhan1, R Parthasarathi, V Subramanian, P K Chattaraj.   

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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Year:  2007        PMID： 17256919     DOI： 10.1021/jp0649549

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN： 1089-5639            Impact factor:   2.781


  19 in total

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