Abstract
The cytosine-(H2O)(14) and adenine-(H2O)(16) Complexes were studied using B3LYP/6-31+G(d), LMP2/aug-cc-pVnZ (n = D, T) and the new semiempirical method PM6. For each complex, two optimized structures were examined: one with water molecules distributed around the central base and one with a clustering of water molecules. The clustered structures were found to be energetically favored at all levels of theory employed (except at the B3LYP level with inclusion of zero-point energy correction, where the two cytosine(H2O)(14) structures are nearly iso-energetic). (C) 2007 Elsevier B.V. All rights reserved.
Original language | English |
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Pages (from-to) | 303-308 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 334 |
Issue number | 406 |
DOIs | |
Publication status | Published - 13 Sept 2007 |
Keywords
- DENSITY-FUNCTIONAL THEORY
- PLESSET PERTURBATION-THEORY
- NUCLEIC-ACID BASES
- MP2 CALCULATIONS
- BASIS-SETS
- LOCAL MP2
- DFT
- DISPERSION
- HYDROGEN
- URACIL