Determination of rotamer populations and related parameters from NMR coupling constants: A critical review

Márta Kraszni, Zoltán Szakács, Béla Noszál

Research output: Contribution to journalReview article

31 Citations (Scopus)

Abstract

Methods to determine rotamer populations from NMR homo- and heteronuclear vicinal coupling constants are reviewed. Theory and practice related to the elucidation of various gauche and trans limiting coupling constants as key parameters in the characterization of discrete rotational isomers are discussed. Properties and capacities of Karplus-type equations are assessed. Continuous models of rotational isomerism are compared to discrete ones. Principles of the highly specific physicochemical parameters rotamer-specific basicity and rotamer-specific partition coefficient are also described.

Original languageEnglish
Pages (from-to)1449-1463
Number of pages15
JournalAnalytical and Bioanalytical Chemistry
Volume378
Issue number6
DOIs
Publication statusPublished - Mar 1 2004

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Keywords

  • Karplus equation
  • Rotamer population
  • Rotamer-specific basicity
  • Rotamer-specific partition
  • Trans and gauche coupling
  • Vicinal coupling constant

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry

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