Indication of water droplet formation in hydrated clusters of cytosine and adenine. An electronic structure study using B3LYP, LMP2 and PM6

Tanja Van Mourik, Victor I Danilov, Eduardo Gonzalez, Alexandra S Deriabina

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20 Citations (Scopus)

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 languageEnglish
Pages (from-to)303-308
Number of pages6
JournalChemical Physics Letters
Volume334
Issue number406
DOIs
Publication statusPublished - 13 Sept 2007

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • PLESSET PERTURBATION-THEORY
  • NUCLEIC-ACID BASES
  • MP2 CALCULATIONS
  • BASIS-SETS
  • LOCAL MP2
  • DFT
  • DISPERSION
  • HYDROGEN
  • URACIL

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