Chemical shift requires the knowledge of both the sample and a reference magnetic shielding. In few cases as nitrogen (15N), the standard experimental reference corresponds to its liquid phase. Theoretical estimate of NMR magnetic shielding parameters of compounds in their liquid phase is then mandatory but usually replaced by an easily-get gas phase value, forbidding direct comparisons with ex...

Due to sensitivity problems, (25)Mg remains a largely under-explored nucleus in solid state NMR spectroscopy. In this work at an ultrahigh magnetic field of 21.1 T, we have studied at natural abundance the (25)Mg solid state (SS) NMR spectra for a number of previously unreported magnesium compounds with known crystal structures. Some previously reported compounds have been revisited to clarify ...

The history and development of microwave spectroscopy and nuclear magnetic resonance (NMR) spectroscopy have much in common. In this Account, we discuss the less widely appreciated connections between the parameters measured using the two techniques. Selected examples from our laboratory and from the recent literature attest to the utility and importance of these connections. For example, how a...

This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account intermolecular effects. By eliminating the arbitrary selection of the point charges, the method provid...

The long-held “shielding cone” model of the through-space NMR shielding effect of a carbon-carbon double bond predicts only the effect of the magnetic anisotropy of the double bond; it ignores other important contributors to the overall shielding. GIAO-SCF and GIAO-MP2 calculations have been performed on a simple model system, methane moved sequentially above ethene or 2-methylpropene. These ca...

Nuclear magnetic resonance (NMR) data for graphenes are mainly lacking in the literature. We provide quantitative first-principles quantum-chemical calculations of NMR chemical shifts and shielding anisotropies as well as spin-spin couplings and anisotropies for increasingly large, hexagon-like fragments of graphene, hydrogenated graphene (graphane) and fluorinated graphene (fluorographene). Du...

The chemical shielding is the most familiar and universal parameter in the field of nuclear magnetic resonance (NMR). It may be calculated or measured experimentally; it may be studied by gas phase, liquid phase, or solid phase NMR, as well as by quantum mechanical methods. This chapter will introduce NMR both from a theoretical and an experimental standpoint, and quantum theory. The following ...

abstract the structural and electrostatic properties of the single-walled two representative (8, 0) zigzag and (4, 4) armchair models of pristine and gaas-doped on boron phosphide nanotubes (bpnts) was investigated by calculating the nuclear magnetic resonance tensors and with performing the density function theory. the geometrical structures of all representative pristine and gaas-doped models...

A modified Freeman-Murray-Richards (FMR) correlation for the analysis of 59C0 NMR shielding parameters, 6(59C0) us. ( A V ~ , ~ ) ' / ' / A E ~ ~ , is formulated by combining the Ramsey shielding theory and the Townes and Dailey theory for the calculation of the nuclear quadrupole coupling constant. It is demonstrated that the experimental 59C0 NMR half-height linewidth is a useful parameter to...