Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while static calculations show very poor performance. The results support the concept of RAHB, which has recently been questioned.

Carbon-13 nuclear magnetic resonance spectra have been taken of Delta(8)- and Delta(9)-tetrahydrocannabinol. The absorptions have been assigned to specific carbons with the aid of off-resonance and selective proton-decoupling experiments, as well as by chemical-shift comparison with model compounds.

We have theoretically analyzed the nuclear quantum effect on the nuclear magnetic shieldings for the intramolecular hydrogen-bonded systems of σ-hydroxy acyl aromatic species using the gauge-including atomic orbital technique combined with our multi-component density functional theory. The effect of H/D quantum nature for geometry and nuclear magnetic shielding changes are analyzed. Our study c...

P nuclear magnetic resonance was employed to investigate Cr3þ-doping effects on KTiOPO4. The high resolution P isotropic chemical shift and linewidth measurements sensitively revealed changes in the microscopic environments caused by the doping. 2002 Elsevier Science B.V. All rights reserved. PACS: 76.30.)v; 72.15.G

A four-dimensional 13C/13C-edited NOESY experiment is described which dramatically improves the resolution of protein NMR spectra and enables the straightforward assignment of nuclear Overhauser effects involving aliphatic and/or aromatic protons in larger proteins. The experiment is demonstrated for uniformly (greater than 95%) 13C-labeled interleukin 1 beta, a protein of 153 residues and 17.4...

Recently, Yu, Brown, and Chuang [Phys. Rev. A 71, 032341 (2005)] investigated the entanglement attainable from unitary transformed thermal states in liquid–state nuclear magnetic resonance (NMR). Their research gave an insight into the role of the entanglement in a liquid–state NMR quantum computer. Moreover, they attempted to reveal the role of mixed–state entanglement in quantum computing. Ho...

Nuclear spin optical rotation (NSOR) arising from the Faraday effect constitutes a novel, advantageous method for detection of nuclear magnetic resonance, provided that a distinction is seen between different chemical surroundings of magnetic nuclei. Efficient first-principles calculations for isolated water, ethanol, nitromethane, and urea molecules at standard laser wavelengths reveal a range...

We demonstrate a nuclear magnetic resonance (NMR) experiment using continuous flow in a microfluidic channel for studying the transfer of spin coherence in nonequilibrium chemical processes. We use the principle of remote detection, which involves spatially separated NMR encoding and detection coils. As an example, we provide the map of chemical shift correlations for the amino acid alanine as ...

We present a formalism for evaluating the amplitude of the NMR spin echo and stimulated echo as a function of pulse spacings, for situations in which the nuclear spins experience an effective longitudinal magnetic field h z (t) resulting from an arbitrary number of independent sources, each characterized by its own arbitrary time correlation function. The distribution of accumulated phase angle...

A modified 2D-SUPER technique is demonstrated to allow independent measurement of the principal values of the chemical-shift tensors of overlapping protonated and unprotonated carbons. The insertion of a dipolar-dephasing period into the sequence causes loss of signal from protonated carbons. The spectrum obtained with this modification allows one to determine the principal values of the unprot...