NMR spectroscopic study and DFT calculations of GIAO NMR shieldings and 1JCH spin-spin coupling constants of 1,9-diaminononane

Relativistic Computation of NMR Shieldings and Spin-spin Coupling Constants

2 Relativistic theory of NMR shieldings and spin-spin coupling constants 3 2.1 Relativity in quantum chemistry . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2.2 Nuclear shieldings and spin-spin couplings . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 2.3 Computational methods . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . ....

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...

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...

NMR Spin-Spin Coupling Constants in Gaussian 03 for dummies

Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.

Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin-rotation constants are calculated using coupled-cluster singles-doubles (CCSD) theory and coupled-cluster singles-doubles-perturbative-triples [CCSD(T)] theory, in a variety of basis sets consisting of (rotational) London atomic orbitals. The accuracy of the calculated coupled-cluster constants is established by ...