Structural studies on Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene. An UV, IR, NMR and DFT study. A mini-review

Research output: Contribution to journalJournal article

Abstract

Mannich bases of 2-Hydroxy-3,4,5,6-tetrachlorobenzene are chosen as an exemplary case for tautomeric Mannich bases. Molecular structures are calculated. OH stretching frequencies are rationalized based on DFT calculations. Intrinsic deuterium isotope effects on 13C chemical shifts in the M-form are estimated based on OH bond lengths. The observed deuterium isotope effects on 13C chemical shifts are demonstrated to be largely of equilibrium type except at ambient temperatures.
Original languageEnglish
JournalJournal of Molecular Structure: THEOCHEM
Volume1119
Pages (from-to)235-239
Number of pages5
ISSN0166-1280
DOIs
Publication statusPublished - 28 Apr 2016

Keywords

  • Mannich bases
  • DFT calculations
  • Tautomerism
  • pKa differences
  • OH stretching frequencies

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