Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings

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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...

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Autor principal: Krivdin, L.B
Otros Autores: Sauer, S.P.A, Peralta, J.E, Contreras, Rubén Horacio
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 2002
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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024 7 |2 scopus  |a 2-s2.0-0036116055 
024 7 |2 cas  |a 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 
030 |a MRCHE 
040 |a Scopus  |b spa  |c AR-BaUEN  |d AR-BaUEN 
100 1 |a Krivdin, L.B. 
245 1 0 |a Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings 
260 |c 2002 
270 1 0 |m Krivdin, L.B.; Department of Chemistry, Technical Academy of Angarsk, Chaikovsky Ave. 60, 665835 Angarsk, Russian Federation; email: root@lbk.isu.runnet.ru 
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506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
593 |a Department of Chemistry, Technical Academy of Angarsk, Chaikovsky Ave. 60, 665835 Angarsk, Russian Federation 
593 |a Department of Chemistry, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen Ø, Denmark 
593 |a Department of Physics, University of Buenos Aires, Ciudad Universitaria, (1428) Buenos Aires, Argentina 
650 1 7 |2 spines  |a CARBON 
690 1 0 |a 13C NMR 
690 1 0 |a B3LYP 
690 1 0 |a BASIS SET 
690 1 0 |a CARBON-CARBON SPIN-SPIN COUPLING CONSTANT 
690 1 0 |a DFT 
690 1 0 |a ELECTRONIC CORRELATION 
690 1 0 |a NMR 
690 1 0 |a RPA 
690 1 0 |a SOPPA 
690 1 0 |a THREE-MEMBERED RINGS 
690 1 0 |a AZIRIDINE 
690 1 0 |a CYCLOPROPANE 
690 1 0 |a ETHYLENE OXIDE 
690 1 0 |a AB INITIO CALCULATION 
690 1 0 |a ARTICLE 
690 1 0 |a CHEMICAL BOND 
690 1 0 |a CHEMICAL REACTION 
690 1 0 |a DENSITY 
690 1 0 |a NUCLEAR MAGNETIC RESONANCE 
690 1 0 |a THEORETICAL STUDY 
700 1 |a Sauer, S.P.A. 
700 1 |a Peralta, J.E. 
700 1 |a Contreras, Rubén Horacio 
773 0 |d 2002  |g v. 40  |h pp. 187-194  |k n. 3  |p Magn. Reson. Chem.  |x 07491581  |w (AR-BaUEN)CENRE-972  |t Magnetic Resonance in Chemistry 
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856 4 0 |u https://doi.org/10.1002/mrc.989  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_07491581_v40_n3_p187_Krivdin  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v40_n3_p187_Krivdin  |y Registro en la Biblioteca Digital 
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