Intra- and intermolecular hydrogen bondings in steroids - A combined experimental and theoretical study

A. Magyar, Z. Szendi, J. T. Kiss, I. Pálinkó

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

FTIR measurements on the solutions of previously not studied steroids [(20R)[6′(3′,4′[2′H]-dihydropyranyl)] -pregn-5-ene-3β,20-diol 3(2″-tetrahydropyranyl) ether (1) and (20R)[6′(3′,4′[2′H]-dihydropyranyl)]-pregn-5-ene- 3β,20-diol 3-acetate (2)] with varying concentrations revealed, that intra- as well as intermolecular interactions existed for both molecules. The former was more important for compound 1 and the latter for compound 2. Only intermolecular hydrogen bonds were found in the crystalline state, however. Molecular modeling (PM3 code) allowed a fair estimation of intramolecular hydrogen bonding parameters and helped in suggesting possible arrangement for compound 2 in solution.

Original languageEnglish
Pages (from-to)163-168
Number of pages6
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • (20R)[6′(3′,4′[2′H]-dihydropyranyl)] -pregn-5-ene-3β,20-diol 3(2″-tetrahydropyranyl) ether
  • (20R)[6′(3′,4′[2′H]-dihydropyranyl)]-pregn-5-ene- 3β,20-diol 3-acetate

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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