Covalent hydration energies for purine analogs by quantum chemical methods

Selina C. Wang, Peter A. Beal, Dean J. Tantillo

Research output: Contribution to journalArticle

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Abstract

In this work, covalent hydration energies for a variety of azanaphthalenes and purine analogs have been calculated using a variety of quantum chemical methods. On the basis of these results, we recommend the CPCM(UA0)-B3LYP/6- 31+G(d,p) level for rapid prediction of covalent hydration energies. However, we caution the use of this methodology for computing covalent hydration energies for fluorine-containing compounds.

Original languageEnglish (US)
Pages (from-to)721-725
Number of pages5
JournalJournal of Computational Chemistry
Volume31
Issue number4
DOIs
Publication statusPublished - Mar 2010

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Keywords

  • Azanaphthalene
  • Density functional theory
  • Hydration
  • Purine
  • Solvation

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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