Calculation of NMR Shielding Constants with Optimized Numerical Basis Function

Calculation of Nuclear Magnetic Shielding Constants in Two Simple Systems

Spin-rotation and NMR shielding constants in HCl.

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of (1)H(35)Cl are CCl = ...

A converse approach to the calculation of NMR shielding tensors

T. Thonhauser, 2, ∗ D. Ceresoli, Arash A. Mostofi, † Nicola Marzari, David Vanderbilt, and R. Resta Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, USA. Department of Materials Science and Engineering, MIT, Cambridge, Massachusetts 02139, USA. Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA. Dipartimento di Fisica Te...

Calculation of NMR Spin-Spin Coupling Constants in Strychnine.

We compare the NMR indirect nuclear spin-spin coupling constants in strychnine calculated using density functional theory (DFT) with the semiempirical relativistic force field (RFF) method of Kutateladze and Mukhina (KM) (J. Org. Chem. 2015, 80, 10838-10848). DFT values significantly more accurate than those obtained by KM for their comparison with RFF values can be obtained, at a lower cost, b...

Calculation and analysis of NMR spin-spin coupling constants.

The analysis of NMR spin-spin coupling leads to a unique insight into the electronic structure of closed-shell molecules, provided one is able to decode the different features of the spin-spin coupling mechanism. For this purpose, the physics of spin-spin coupling is described and the way how spin-spin coupling constants (SSCCs) can be quantum mechanically determined. Based on this insight, a s...