Heeschen, WA
1988
Time-Domain Fitting and Director Reorientation of H-1-NMR Spectra of Molecules Dissolved in Liquid-Crystal Solvents
Heeschen, W.A.; Alderman, D.W. and Grant, D.M.
Submitted to J. Phys. Chem, 1988. Funded by US Department of Energy.
A time-domain fitting routine is described and applied to the analysis of a H-1-NMR spectrum of a solute in a liquid-crystalline solvent. Principles of the time-domain fitting technique are described in terms of data selection, baseline compensation and computational advantage over other fitting methods. Also, the use of fitting coefficients based on structural variation is described and found to provide rapid, reliable spectrum fits with physically reasonable structures. Solute ordering information is determined through interpretation of high-resolution spectra using director reorientation by the variable-angle sample spinning technique to provide a starting point for the fitting. Spectra from norbornadiene dissolved in the liquid crystal p-pentylphenyl 2-chloro-4-(p-pentylbenzoyloxy) benzoate are used to demonstrate the method. The resultant fit of the norbornadiene structure is compared to results obtained previously by other workers.
Heeschen, WA
1988
Time-Domain Fitting and Director Reorientation of H-1-NMR Spectra of Molecules Dissolved in Liquid-Crystal Solvents
Heeschen, W.A.; Alderman, D.W. and Grant, D.M.
Submitted to J. Phys. Chem, 1988. Funded by US Department of Energy.
A time-domain fitting routine is described and applied to the analysis of a H-1-NMR spectrum of a solute in a liquid-crystalline solvent. Principles of the time-domain fitting technique are described in terms of data selection, baseline compensation and computational advantage over other fitting methods. Also, the use of fitting coefficients based on structural variation is described and found to provide rapid, reliable spectrum fits with physically reasonable structures. Solute ordering information is determined through interpretation of high-resolution spectra using director reorientation by the variable-angle sample spinning technique to provide a starting point for the fitting. Spectra from norbornadiene dissolved in the liquid crystal p-pentylphenyl 2-chloro-4-(p-pentylbenzoyloxy) benzoate are used to demonstrate the method. The resultant fit of the norbornadiene structure is compared to results obtained previously by other workers.