期刊
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
卷 869, 期 1-3, 页码 94-97出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2008.08.028
关键词
Inosine tetrad; Hypoxanthine; B3LYP; MPW1B95
资金
- China Postdoctoral Science Foundation [20060400991]
- Postdoctoral Science foundation of Shandong Province [200703077]
Inosine tetrad and octamer incorporating with alkali metal ions (K(+) and Na(+)) have been studied using both the B3LYP method and MPW1B95 method in this paper. The optimized structures, relative stabilities and corrected binding energies of the tetrads and octamers have been determined. The outcomes show that both for the tetrads and octamers, the stability sequences are Na(+) > K(+) in gas phase, while the stability of the two cation complexes turns to be similar when including hydration effects. The outcomes suggest that B3LYP method could not obtain reliable results for the base stacking system, especially for 14-Na-14 complex. (C) 2008 Elsevier B.V. All rights reserved.
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