Ab initio ECP/DFT calculation and interpretation of carbon and oxygen NMR chemical shift tensors in transition-metal carbonyl complexes

Chemistry - A European Journal

Volumn 2, Issue 1, 1996, Pages 24-30

  Kaupp, Martin ^a,b   Malkin, Vladimir G ^c   Malkina, Olga L ^d   Salahub, Dennis R ^e  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

^d Physics and Informatics   (Slovakia)

^e UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

Density functional theory; NMR chemical shifts; Pseudopotentials; Relativistic effects; Transition metal complexes

Indexed keywords

CARBONYL COMPLEXES; HEXACARBONYL COMPLEX; LOCALIZED MOLECULAR ORBITALS; NMR CHEMICAL SHIFTS; PSEUDOPOTENTIALS; RELATIVISTIC EFFECTS; SCALAR-RELATIVISTIC EFFECTS; TRANSITION-METAL COMPLEX;

CALCULATIONS; CARBON; CARBONYLATION; CHEMICAL SHIFT; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; METAL COMPLEXES; MOLECULAR ORBITALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; OXYGEN; RELATIVITY; SHIELDING; TIME VARYING SYSTEMS; TRANSITION METALS; TUNGSTEN; TUNGSTEN COMPOUNDS;

TENSORS;

EID: 0001906561     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960020108     Document Type: Article

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