Multiple quantum and high-resolution NMR, molecular structure, and order parameters of partially oriented ortho and...

We develop a strategy for analyzing complex nuclear magnetic resonance (NMR) spectra of several solutes codissolved in liquid-crystal phases. Spectral parameters of solutes m- or o-xylene were estimated by analyzing 2D multiple-quantum NMR spectra using a modified version of a least-squares fitting routine which adjusts chemical shifts, order parameters, structural parameters, and/or dipolar couplings independently. These estimates were used to facilitate analysis of the high-resolution spectra which contain resonances from many solutes. Calculated spectra of m- or o-xylene were subtracted from the experimental high-resolution spectra leaving resonances from the other solutes readily visible. Accurate spectral parameters of all codissolved solutes were determined from the high-resolution spectra. Order parameters and structural parameters (including vibrationally corrected parameters) of m- and o-xylene, m- and o-chlorotoluene, and m- and o-dichlorobenzene were calculated from the dipolar couplings.