Rapid survey of nuclear quadrupole resonance by broadband excitation with comb modulation and dual-mode acquisition.

Nuclear Quadrupole Resonance (NQR) provides spectra carrying information as to the electric-field gradient around nuclei with a spin quantum number I > 1/2 and offers helpful clues toward characterizing the electronic structure of materials of chemical interest. A major challenge in NQR is finding hitherto unknown resonance frequencies, which can scatter over a wide range, requiring time consuming repetitive measurements with stepwise frequency increments. Here, we report on an efficient, two-step NQR protocol by bringing rapid-scan and frequency-comb together.

NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.

The effects of substituents and solvents on the NH tautomerism of N-confused porphyrin () were investigated. The structures, electronic states, and aromaticity of NH tautomers ( and ) were studied by absorption and nuclear magnetic resonance (H, C, and N) spectroscopies, single-crystal X-ray diffraction analysis, and theoretical calculations. The relative stability of the tautomers is highly affected by solvents, with the -type tautomer being more stable in nonpolar solvents, while the -type tautomer being highly stabilized in polar solvents with high donor numbers such as ,-dimethylformamide (DMF), pyridine, and acetone.

Capping Structure of Ligand-Cysteine on CdSe Magic-Sized Clusters.

Ligand molecules capping on clusters largely affect the formation and stabilization mechanism and the property of clusters. In semiconductor CdSe clusters, cysteine is used as one of the ligands and allows the formation of ultrastable (CdSe) magic-sized clusters. Cysteine has sulfhydryl, amine, and carboxylate groups, all of which have coordination ability to the CdSe surface, and the bonding states of the three functional groups of ligand-cysteine on the CdSe core have not been determined.

Terminal and bridging fluorine ligands in TiF as studied by F NMR in solids.

To examine bonding nature of fluorine ligands in a metal coordinated system, F high-resolution solid-state NMR has been applied to TiF, which bears both bridging and terminal fluorines. Observed 12 isotropic signals are assigned to 12 crystallographically different fluorines (6 terminal and 6 bridging fluorines) in TiF by referring to the calculated isotropic shifts using density functional theory (DFT). The isotropic chemical shift (δ) for terminal F (F) appears at high frequency (420-480 ppm from δ(CClF) = 0 ppm) with large shielding anisotropy Δσ ∼ 850 ppm.