Electrophilicity-Based Charge Transfer Descriptor

Electrophilicity-Based Charge Transfer Descriptor

In line with the charge transfer (ΔN max = −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 chlorop...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-02, Vol.111 (7), p.1358-1361
Hauptverfasser: Padmanabhan, J, Parthasarathi, R, Subramanian, V, Chattaraj, P. K
Format: Artikel
Sprache:eng
Schlagworte:
Adenine - chemistry
Base Pairing
Cytosine - chemistry
DNA - chemistry
Electrochemistry - methods
Guanine - chemistry
Models, Molecular
Molecular Conformation
Polychlorinated Biphenyls - chemistry
Quantitative Structure-Activity Relationship
Thymine - chemistry
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Zusammenfassung:In line with the charge transfer (ΔN max = −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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0649549