Ab initio study of the NMR shielding constants and spin-spin coupling constants in cyclopropene |
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| Authors: | Andrzej Barszczewicz Michal Jaszuński Krystyna Kamieńska-Trela Trygve Helgaker Poul Jørgensen Olav Vahtras |
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| Affiliation: | (1) Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44, 01 224 Warsaw, Poland;(2) Department of Chemistry, University of Oslo, Blindern, N-0315 Oslo 3, Norway;(3) Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark;(4) Department of Physics and Measurement Technology, University of Linköping, S-581 83 Linköping, Sweden |
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| Abstract: | ![]()
Summary Ab initio calculations of parameters which characterize the NMR spectrum are presented for the cyclopropene molecule. The London orbitals CHF (or GIAO-CHF, Gauge-Independent Atomic Orbital Coupled Hartree-Fock) results for the shielding constants are in good agreement with the experimental data, accurately determined, and with otherab initio values. The calculations of the NMR spin-spin coupling constants have been performed using the Multiconfiguration Time-Dependent Hartree-Fock (MC TDHF) approach. Different basis sets and MC SCF wavefunctions were used to estimate the accuracy of the results. Good agreement is obtained with the coupling constants estimated using the available experimental data.Dedicated to Professor Werner Kutzelnigg on the occasion of his 60th birthday |
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| Keywords: | NMR shielding constants Spin-spin coupling constants Cyclopropene |
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