Experimental gas phase 1H NMR spectra and basis set dependence of ab initio GIAO MO calculations of 1H and 13C NMR absolute shieldings and chemical shifts of small hydrocarbons

Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences

Volumn 59, Issue 10, 2004, Pages 1153-1176

  Zuschneid, Thomas ^a   Fischer, Holger ^a   Handel, Thomas ^a   Albert, Klaus ^a   Häfelinger, Günter ^a  

^a UNIVERSITY OF TÜBINGEN   (Germany)

Author keywords

1H and 13C Absolute Shieldings and Chemical Shifts; Basis Set Dependence; Experimental Gas Phase 1H NMR measurements; Extrapolations with Dunning Basis Sets; GIAO MO Calculations

Indexed keywords

ATMOSPHERIC PRESSURE; CALCULATIONS; CHEMICAL SHIFT; EXTRAPOLATION; GASES; HYDROCARBONS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORBITAL CALCULATIONS; PHASE MEASUREMENT;

ACCURACY AND PRECISION; BASIS SETS; EXPERIMENTAL SET UP; GAS-PHASE MEASUREMENT; GAUSSIAN BASIS SETS; LINEAR LEAST SQUARES; MO CALCULATIONS; NMR MEASUREMENTS;

SHIELDING;

HYDROCARBON;

AB INITIO CALCULATION; ARTICLE; ATMOSPHERIC PRESSURE; CARBON NUCLEAR MAGNETIC RESONANCE; GAS; MOLECULAR DYNAMICS; NORMAL DISTRIBUTION; PROTON NUCLEAR MAGNETIC RESONANCE; STANDARD; STATISTICAL ANALYSIS;

EID: 8744254475     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-2004-1012     Document Type: Article

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