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 language | English |
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Pages (from-to) | 3861-3867 |
Number of pages | 7 |
Journal | European Journal of Organic Chemistry |
Issue number | 19 |
DOIs | |
State | Published - 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