Solvent effects on 195Pt and 205Tl NMR chemical shifts of the complexes [(NC)5Pt-Tl(CN)n]n- (n=0-3), and [(NC)5Pt-Tl-Pt(CN)5]3- studied by relativistic density functional theory

Chemistry - A European Journal

Volumn 10, Issue 10, 2004, Pages 2581-2589

  Autschbach, Jochen ^a   Le Guennic, Boris ^a,b  

^a UNIVERSITY AT BUFFALO   (United States)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Density functional calculations; NMR spectroscopy; Solvent effects; Transition metals

Indexed keywords

COMPLEXATION; COMPUTATIONAL METHODS; MATHEMATICAL MODELS; NUCLEAR MAGNETIC RESONANCE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SOLVENTS; THALLIUM;

ELECTRONIC SPIN-ORBIT COUPLING; EXCHANGE-CORRELATION POTENTIAL;

PLATINUM;

PLATINUM DERIVATIVE; SOLVENT; THALLIUM;

ACCELERATION; ACCURACY; ARTICLE; BULK DENSITY; CHEMICAL MODIFICATION; COMPLEX FORMATION; CORRELATION ANALYSIS; CROSS COUPLING REACTION; EXPERIMENTAL TEST; MATHEMATICAL COMPUTING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE; PARAMETER; RELATIVE DENSITY; SOLVATION; TECHNIQUE;

EID: 2942513531     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305513     Document Type: Article

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