GIAO⿿DFT isotropic magnetic shielding constants and spin⿿spin coupling of tartaric acid in water solution

Isotropic magnetic shielding constants of retinal derivatives in aprotic and protic solvents.

We investigate the nuclear isotropic shielding constants σ((13)C) and σ((17)O) of isomers of retinoic acid and retinal in gas-phase and in chloroform, acetonitrile, methanol, and water solutions via Monte Carlo simulation and quantum mechanics calculations using the GIAO-B3LYP∕6-311++G(2d,2p) approach. Electronic solute polarization effects due to protic and aprotic solvents are included iterat...

Neutral shielding and cloaking of magnetic fields using isotropic media.

A method for designing magnetic shields that do not perturb applied multipole fields in the static regime is developed. Cylindrical core-shell structures with two layers characterized by homogeneous isotropic permeabilities are found to support neutral shielding of multipole fields and unique cloaking solutions of arbitrary multipole order. An extra degree of freedom is provided by every layer ...

Calculation of Nuclear Magnetic Shielding Constants in Two Simple Systems

Proton magnetic shielding tensor in liquid water.

The nuclear magnetic shielding tensor is a sensitive probe of the local electronic environment, providing information about molecular structure and intermolecular interactions. The magnetic shielding tensor of the water proton has been determined in hexagonal ice, but in liquid water, where the tensor is isotropically averaged by rapid molecular tumbling, only the trace of the tensor has been m...

The isotropic nuclear magnetic shielding constants of acetone in supercritical water: a sequential Monte Carlo/quantum mechanics study including solute polarization.

The nuclear isotropic shielding constants sigma((17)O) and sigma((13)C) of the carbonyl bond of acetone in water at supercritical (P=340.2 atm and T=673 K) and normal water conditions have been studied theoretically using Monte Carlo simulation and quantum mechanics calculations based on the B3LYP6-311++G(2d,2p) method. Statistically uncorrelated configurations have been obtained from Monte Car...