Quantification of reactive sites in DNA bases using condensed Fukui functions

Authors
Sivanesan, D Subramanian, V Nair, BU
Citation
D. Sivanesan et al., Quantification of reactive sites in DNA bases using condensed Fukui functions, J MOL ST-TH, 544, 2001, pp. 123-139
Citations number
31
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
544
Year of publication
2001
Pages
123 - 139
Database
ISI
SICI code
0166-1280(20010702)544:<123:QORSID>2.0.ZU;2-1
Abstract
The Fukui function values of various atoms in DNA bases have been computed with a view to understand their reactivity. Since reactivity of DNA bases d epends on the surrounding solvent medium, the effect of incorporation of bu lk solvent around the bases has also been studied using self consistent rea ction field approach with in the frame work of Hartree-Fock theory. (C) 200 1 Elsevier Science B.V. All rights reserved.