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Abstract:

The carbon-carbon indirect nuclear spin-spin coupling constants in cyclopropane, aziridine and oxirane were investigated by means of ab initio calculations at the RPA, SOPPA and DFT/B3LYP levels. We found that the carbon-carbon couplings are by far dominated by the Fermi contact term. Our best SOPPA and DFT results are in a very good agreement with each other and with the experimental values, whereas calculations at the RPA level of theory strongly overestimate the carbon-carbon couplings. Significant differences in the basis set dependence of the calculated carbon-carbon coupling constants obtained with either wavefunction method, RPA or SOPPA, or the density functional method, DFT/B3LYP, are observed. The SOPPA results depend much more strongly on the quality of the basis set than the results of DFT/B3LYP calculations. The medium-sized core-valence basis sets cc-pCVTZ and even cc-pCVDZ were found to perform fairly well at the SOPPA level for the one-bond carbon-carbon couplings investigated here. Copyright © 2002 John Wiley & Sons, Ltd.

Registro:

Documento: Artículo
Título:Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
Autor:Krivdin, L.B.; Sauer, S.P.A.; Peralta, J.E.; Contreras, R.H.
Filiación:Department of Chemistry, Technical Academy of Angarsk, Chaikovsky Ave. 60, 665835 Angarsk, Russian Federation
Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark
Department of Physics, University of Buenos Aires, Ciudad Universitaria, (1428) Buenos Aires, Argentina
Palabras clave:13C NMR; B3LYP; Basis set; Carbon-carbon spin-spin coupling constant; DFT; Electronic correlation; NMR; RPA; SOPPA; Three-membered rings; aziridine; carbon; cyclopropane; ethylene oxide; ab initio calculation; article; chemical bond; chemical reaction; density; nuclear magnetic resonance; theoretical study
Año:2002
Volumen:40
Número:3
Página de inicio:187
Página de fin:194
DOI: http://dx.doi.org/10.1002/mrc.989
Título revista:Magnetic Resonance in Chemistry
Título revista abreviado:Magn. Reson. Chem.
ISSN:07491581
CODEN:MRCHE
CAS:aziridine, 151-56-4, 24151-28-8; carbon, 7440-44-0; cyclopropane, 75-19-4; ethylene oxide, 16002-48-5, 32587-16-9, 36376-18-8, 75-21-8
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v40_n3_p187_Krivdin

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Citas:

---------- APA ----------
Krivdin, L.B., Sauer, S.P.A., Peralta, J.E. & Contreras, R.H. (2002) . Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings. Magnetic Resonance in Chemistry, 40(3), 187-194.
http://dx.doi.org/10.1002/mrc.989
---------- CHICAGO ----------
Krivdin, L.B., Sauer, S.P.A., Peralta, J.E., Contreras, R.H. "Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings" . Magnetic Resonance in Chemistry 40, no. 3 (2002) : 187-194.
http://dx.doi.org/10.1002/mrc.989
---------- MLA ----------
Krivdin, L.B., Sauer, S.P.A., Peralta, J.E., Contreras, R.H. "Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings" . Magnetic Resonance in Chemistry, vol. 40, no. 3, 2002, pp. 187-194.
http://dx.doi.org/10.1002/mrc.989
---------- VANCOUVER ----------
Krivdin, L.B., Sauer, S.P.A., Peralta, J.E., Contreras, R.H. Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings. Magn. Reson. Chem. 2002;40(3):187-194.
http://dx.doi.org/10.1002/mrc.989