Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 943, Issue 1-3, Pages 71-76Publisher
ELSEVIER
DOI: 10.1016/j.theochem.2009.10.023
Keywords
Reactivity indices; Nucleic acid bases; Density functional theory
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Local reactivity indices have been computed for cytosine, thymine, uracil, guanine and adenine free nucleic acid bases by using the orbitally resolved hardness tensor (ORHT) and the atomically resolved hardness tensor (ARHT) approaches. Results show that these indices account for some significant physical chemistry properties of these systems. (C) 2009 Elsevier B.V. All rights reserved.
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