Students from an upper-division undergraduate spectroscopy class analyzed oneand two-dimensional 400-MHz NMR spectroscopic data from triclosan in CDCl3. Guided assignment of all proton and carbon signals was completed via 1D proton and carbon, distortionless enhancement by polarization transfer (DEPT) 135, H-H correlation spectroscopy (COSY), H-C heteronuclear single quantum coherence (HSQC), a...

Through-bond correlation experiments can be realised in solids between spins of type X, separated by four chemical bonds, in X-O-Y-O-X molecular motives, provided a scalar coupling (J) between X and Y exists. In the 2D-Homonuclear-Heteronuclear Single Quantum Correlation (H-HSQC) experiment presented here, the central transitions of quadrupolar Al spins can be correlated via the scalar coupling...

The SAFT-VR equation of state is extended to treat heteronuclear chain fluids, focusing, in particular, on symmetric and asymmetric diblock chains. The chain molecules studied are composed of segments of different size and/or energy of interaction. Both symmetric and asymmetric systems are considered. The theoretical predictions are compared with isothermal– isobaric and Gibbs ensemble Monte Ca...

Some new symmetry theorems are presented which simplify the task of designing multiple-pulse radio-frequency pulse sequences in magic-angle-spinning solid-state NMR. The symmetry theorems apply to sequences denoted R N, which n consists of N repetitions of a pulse sequence element R, alternating in phase between the values "pnrN. Each R element ideally rotates the spins by an angle p about the ...

A H–C frequency-selective REDOR (FS-REDOR) experiment is developed for measuring intramolecular H–C distances in uniformly C, N-labeled molecules. Theory and simulations show that the experiment removes the interfering homonuclear H–H, C–C and heteronuclear H–N, C–N dipolar interactions while retaining the desired heteronuclear H–C dipolar interaction. Our results indicate that this technique, ...

The NMR methodology based on spectral aliasing developed at the University of Geneva is reviewed. Different approaches aimed at increasing the resolution in the indirect carbon dimension of 2D heteronuclear experiments are presented with their respective advantages. Applications to HSQC, HMBC and other 2D heteronuclear experiments to the study of natural products and synthesis intermediates are...

Magnetic Resonance Spectroscopy is a technique that has the capability of measuring metabolites in vivo and, in appropriate conditions, to infer its metabolic rates. The success of MRS depends a lot on its sensitivity, which limits the usage of X-nuclei MRS. However, technological developments and refinements in methods have made in vivo heteronuclear MRS possible in humans and in small animals...

In this paper we show that water insoluble compounds dissolved in poly-gamma-benzyl-glutamate are amenable to the measurement of a number of homo- and heteronuclear dipolar couplings. The sensitivity and experimental precision of dipolar couplings are sufficient to obtain a good match with the structure. In order to achieve the necessary precision for H,C dipolar couplings between protons and c...

In the present paper a comprehensive microstructure analysis of PMMA based on the combination of one-dimensional and twodimensional (TOCSY, HSQC, and HMBC) NMR experiments is reported. To resolve complex resonance assignments, empirical chemical shift modeling supported by the 2D NMR spectroscopy has been done. Rigorous assignments of resonance signals have been done by investigating the one bo...

Modern NMR methods in liquids are based on the transfer of polarisation from nucleus to nucleus to generate multidimensional heteronuclear correlation spectra. The factors that influence the efficiency of heteronuclear polarisation transfer in multi-pulse experiments, and in that way the quality of spectra are the subject of this thesis. The flow of coherence through pulse sequences can be desi...