Quantitative four-state conformational analysis by ring current NMR anisotropy: A family of molecules capable of intramolecular π-stacking

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3 Scopus citations

Abstract

A novel, multi-state, conformational analysis based on the magnetic anisotropy of molecules undergoing fast dynamic exchange is described. Calculated chemical shift tensors combined with experimental data from proton NMR studies were used to quantify conformational distributions as a function of solvent and temperature for a hydrocarbon and two fluorocarbon derivatives of N,N′-[1,3-phenylenebis(methylene)]bis(2-phenylpyridinium) dibromide. Inspection for adequate analyses involved confirming that the mathematical expressions conserved magnetization (mass). Enthalpic parameters from VT-NMR gave some indication of the nature of the impact of solvent on conformation. Results indicated that electrostatic interactions between aromatic rings can strongly impact organic conformation in solution.

Original languageEnglish
Pages (from-to)3861-3867
Number of pages7
JournalEuropean Journal of Organic Chemistry
Issue number19
DOIs
StatePublished - Sep 29 2003

Keywords

  • Conformation analysis
  • Density functional calculations
  • Molecular dynamics
  • NMR spectroscopy
  • Stacking interactions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry

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