Abstract
Complete analysis of 1H-NMR spectra of trans-1,2-dichlorocyclopentane and trans-1,2-dibromocyclopentane was performed with use of our total lineshape fitting algorithm VALISA. The resulting high precision spin-spin coupling constants were then applied to the problem of conformational analysis, yielding a continuos potential of pseudorotation for the studied compounds in CDCl3, CCl4, and CD3CN solutions.
Highlights
Modern development of NMR is centered on new, more powerful, spectrometers, and multidimensional techniques, which aid greatly in analysis of complex first-order NMR systems [1]
Knowledge of spin-spin coupling constants (SSCCs) is vital for conformational analysis of organic molecules, but this problem hinders its experimental study even for systems as simple as cyclopentanes
Attempts to analyse the spectra of these compounds [2] produced limited information, which was insufficient for accurate conformational description
Summary
Modern development of NMR is centered on new, more powerful, spectrometers, and multidimensional techniques, which aid greatly in analysis of complex first-order NMR systems [1]. Knowledge of SSCCs is vital for conformational analysis of organic molecules, but this problem hinders its experimental study even for systems as simple as cyclopentanes. VALISA, like any total lineshape analysis, produces spectral parameters with a very high degree of precision – average values for standard error of SSCCs fall into 10-2-10-3 Hz. This precision gave us a possibility to approach the important problem of conformational analysis of substituted cyclopentanes at a whole new level of theory.
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