Sivanesan, D ; Subramanian, V ; Unni Nair, B (2001) Quantification of reactive sites in DNA bases using condensed Fukui functions Journal of Molecular Structure: Theochem, 544 (1-3). pp. 123-139. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0166-1280(01)00386-4
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 depends on the surrounding solvent medium, the effect of incorporation of bulk solvent around the bases has also been studied using self consistent reaction field approach with in the frame work of Hartree–Fock theory.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | DNA Bases; Fukui Function; SCRF Theory |
| ID Code: | 107933 |
| Deposited On: | 01 Dec 2017 12:18 |
| Last Modified: | 01 Dec 2017 12:18 |
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