NMR spectroscopic studies of some fused thiazoloazinium ring system containing bridgehead-nitrogen atom

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Abstract

Several fused thiazoloazinium salts have been prepared and fully characterized by using modern NMR techniques as NOE experiments and two-dimensional heterocorrelation (g-HSQC and g-HMBC) measurements. Basic molecular parameters like atomic charges and bond orders have been determined by ab initio and DFr calculations in order to rationalize the site selectivity of reactions of these salts with nucleophiles. Satisfactory correlation has been found between these parameters and the experimentally measured 13C NMR chemical shifts.

Original languageEnglish
Pages (from-to)295-300
Number of pages6
JournalJournal of Molecular Structure
Volume651-653
DOIs
Publication statusPublished - Jun 1 2003

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Keywords

  • Bond order (bond order index)
  • Charge distribution
  • Fused thiazolium salts
  • H, C and two-dimensional NMR measurements
  • Quantum chemical calculations

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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