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

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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Publicado:	2002
Materias:	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
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v40_n3_p187_Krivdin http://hdl.handle.net/20.500.12110/paper_07491581_v40_n3_p187_Krivdin
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_07491581_v40_n3_p187_Krivdin
record_format	dspace
spelling	paper:paper_07491581_v40_n3_p187_Krivdin2023-06-08T15:45:34Z Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings 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 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v40_n3_p187_Krivdin http://hdl.handle.net/20.500.12110/paper_07491581_v40_n3_p187_Krivdin
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
topic_facet	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
description	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.
title	Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
title_short	Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
title_full	Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
title_fullStr	Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
title_full_unstemmed	Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings
title_sort	non-empirical calculations of nmr indirect carbon-carbon coupling constants: 1. three-membered rings
publishDate	2002
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v40_n3_p187_Krivdin http://hdl.handle.net/20.500.12110/paper_07491581_v40_n3_p187_Krivdin
_version_	1768545932479037440

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

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