29Si NMR shielding calculations employing density functional theory, focussing on hypervalent silicon compounds

European Journal of Inorganic Chemistry

Volumn , Issue 22, 2011, Pages 3365-3373

  Du, Van An ^a   Stipicic, Gregor N ^b   Schubert, Ulrich ^a  

^a VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

^b VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

Density functional calculations; Hypervalent compounds; Silicon

Indexed keywords

CHEMICAL SHIFT; DESIGN FOR TESTABILITY; QUANTUM CHEMISTRY; SILICON COMPOUNDS; SYSTEMATIC ERRORS;

AB INITIO CALCULATIONS; AVERAGE ERRORS; BASIS SETS; DENSITY-FUNCTIONAL CALCULATIONS; GAUGE-INCLUDING ATOMIC ORBITALS; HYPERVALENT COMPOUNDS; NMR CHEMICAL SHIFTS; NMR SHIELDING; SHIELDING CALCULATION; TEST SETS;

DENSITY FUNCTIONAL THEORY;

EID: 79960898481     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.201100286     Document Type: Article

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