Effects of zero-point and thermal vibrational averaging on computed NMR properties of a model compound for purine nucleosides

Jeffrey N. Woodford, Gerard S. Harbison

Research output: Contribution to journalArticle

19 Scopus citations


A method for the incorporation of thermal averaging into the calculation of nuclear magnetic resonance properties is given. These properties are computed using density functional theory, anharmonic first-order perturbation corrections to a normal-mode analysis, and standard statistical mechanical averaging. The method is applied to the calculation of chemical shieldings and spin-spin coupling constants (J couplings) of 1′-imidazolyl-2′-deoxy-β- ribofuranose (IDR), a model compound for purine nucleosides, at the B3LYP/6-311++G(2d,p) level of theory. Thermal averaging causes substantial changes in the values of computed parameters. The calculated harmonic normal modes of IDR are also investigated; we find reasonable agreement with published results from vibrational spectroscopy on DNA fragments. Finally, the calculated magnetic and structural data regarding the reported hydrogen bond between H8 on the imidazole ring and O5′ on the sugar ring are investigated; we find that such data do not strongly support the formation of a hydrogen bond between these two atoms.

Original languageEnglish (US)
Pages (from-to)1464-1475
Number of pages12
JournalJournal of Chemical Theory and Computation
Issue number5
Publication statusPublished - Dec 1 2006


ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this