Comparison of DFT, Møller-Plesset, and coupled cluster calculations of the proton dissociation energies of imidazole and N-methylacetamide in the presence of zinc(II)

Jamal El Yazal, Yuan Ping Pang

Research output: Contribution to journalArticle

13 Scopus citations

Abstract

We report herein a comparison of DFT, Møller-Plesset, and coupled cluster calculations of the proton dissociation energies of imidazole and N-methylacetamide in the presence of the zinc divalent cation. Despite the MP2 calculation showing that the proton dissociation energy of the zinc-bound imidazole was 4 kcal/mol higher than that of the zinc-bound N-methylacetamide, all the higher-level Møller-Plesset, DFT, and coupled-cluster calculations revealed that the proton dissociation energy of the zinc-bound imidazole was 4-10 kcal/mol lower than that of the zinc-bound N-methylacetamide. The results support the reported hypothesis of imidazolate as a zinc ligand in proteins.

Original languageEnglish (US)
Pages (from-to)271-274
Number of pages4
JournalJournal of Molecular Structure: THEOCHEM
Volume545
Issue number1-3
DOIs
StatePublished - Jul 9 2001

Keywords

  • Coordination chemistry
  • Imidazolate
  • Imidazole
  • Metalloproteins
  • Zinc proteins

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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