A conformational analysis of histamine, and its protonated or deprotonated forms: An ab initio study

Research output: Contribution to journalArticle

Abstract

Histamine, a neurotransmitter contains an imidazole ring which may be protonated or deprotonated. The present study was dedicated to the two tautomeric and their protonated and deprotonated forms. Throughout the whole study, the side chain nitrogen was kept in its protonated form. Potential energy surface scanning and reaction path calculation between two optimized conformations were carried out using restricted Hartree-Fock method with 3-21G basis set (RHF/3-21G).

Original languageEnglish
Pages (from-to)143-152
Number of pages10
JournalJournal of Molecular Structure: THEOCHEM
Volume666-667
DOIs
Publication statusPublished - Dec 29 2003

Keywords

  • Conformational analysis
  • Conformers
  • DDRP
  • Histamine
  • RHF/3-21G

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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