Calculation of ligand NMR chemical shifts in transition-metal complexes using ab initio effective-core potentials and density functional theory
- 1 March 1995
- journal article
- Published by Elsevier in Chemical Physics Letters
- Vol. 235 (3-4), 382-388
- https://doi.org/10.1016/0009-2614(95)00108-g
Abstract
No abstract availableKeywords
This publication has 21 references indexed in Scilit:
- Nuclear Magnetic Resonance Shielding Tensors Calculated with a Sum-over-States Density Functional Perturbation TheoryJournal of the American Chemical Society, 1994
- Ab initio energy-adjusted pseudopotentials for elements of groups 13–17Molecular Physics, 1993
- Ab initio orbital studies of molybdenum-95, oxygen-17, and sulfur-33 chemical shielding in transition-metal compoundsThe Journal of Physical Chemistry, 1991
- Energy-adjustedab initio pseudopotentials for the second and third row transition elementsTheoretical Chemistry Accounts, 1990
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- One‐center expansion for pseudopotential matrix elementsJournal of Computational Chemistry, 1988
- A transparent interpretation of the relativistic contribution to the N.M.R. ‘heavy atom chemical shift’Molecular Physics, 1987
- Energy-adjusted a b i n i t i o pseudopotentials for the first row transition elementsThe Journal of Chemical Physics, 1987
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- Calculation of the nuclear magnetic shielding of 29Si, 31P, 33S and 35Cl using a pseudo-potential methodMolecular Physics, 1978