Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis

Giuliano Alagona, Caterina Ghio, Péter Nagy, Kálmán Simon, G. Náray-Szabó

Research output: Article

19 Citations (Scopus)

Abstract

We studied geometries and energies of complexes between water and neutral or protonated imidazole by ab initio molecular orbital calculations using the 4‐31G basis set with and without the counterpoise correction. Positions of hydration sites and relative binding energies could be also estimated by using the electrostatic field map of imidazole as calculated by our bond increment method. The reliability of the calculations is confirmed by comparing the geometries of the imidazole‐water complex to the experimental ones from the Cambridge Structural Database. These were obtained by X‐ray diffraction studies on crystals with water bound to a molecule containing the imidazole fragment.

Original languageEnglish
Pages (from-to)1038-1046
Number of pages9
JournalJournal of Computational Chemistry
Volume11
Issue number9
DOIs
Publication statusPublished - 1990

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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