Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane

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The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out us...

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Autores principales: Lazzeretti, P., Malagoli, M., Zanasi, R., Delia, E.W., Lochert, I.J., Giribet, C.G., De Azúa, M.C.R., Contreras, R.H.
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Acceso en línea:http://hdl.handle.net/20.500.12110/paper_09565000_v91_n22_p4031_Lazzeretti
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_09565000_v91_n22_p4031_Lazzeretti
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spelling todo:paper_09565000_v91_n22_p4031_Lazzeretti2023-10-03T15:51:58Z Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane Lazzeretti, P. Malagoli, M. Zanasi, R. Delia, E.W. Lochert, I.J. Giribet, C.G. De Azúa, M.C.R. Contreras, R.H. The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out using partially uncontracted s and p atomic orbitals with the same exponents as those of the 6-31G basis set. Bicyclo[1.1.1]pentane was chosen as a model compound; it was synthesized for the measurement of several couplings as part of this work in order to compare theoretical results with experimental values. The through-space transmission of couplings via the interaction of rear lobes of orbitals inside the bicyclic cage were studied with the IPPP approach using the above basis sets. Fil:Giribet, C.G. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_09565000_v91_n22_p4031_Lazzeretti
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The different dependences of NMR spin-spin coupling constants of a medium-sized molecule on the quality of the ground-state wavefunction is studied using three different basis sets of increasing size, namely, 6-31G, 6-31G* and 6-31G**. Calculations of the Fermi contact terms were also carried out using partially uncontracted s and p atomic orbitals with the same exponents as those of the 6-31G basis set. Bicyclo[1.1.1]pentane was chosen as a model compound; it was synthesized for the measurement of several couplings as part of this work in order to compare theoretical results with experimental values. The through-space transmission of couplings via the interaction of rear lobes of orbitals inside the bicyclic cage were studied with the IPPP approach using the above basis sets.
format JOUR
author Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Delia, E.W.
Lochert, I.J.
Giribet, C.G.
De Azúa, M.C.R.
Contreras, R.H.
spellingShingle Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Delia, E.W.
Lochert, I.J.
Giribet, C.G.
De Azúa, M.C.R.
Contreras, R.H.
Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
author_facet Lazzeretti, P.
Malagoli, M.
Zanasi, R.
Delia, E.W.
Lochert, I.J.
Giribet, C.G.
De Azúa, M.C.R.
Contreras, R.H.
author_sort Lazzeretti, P.
title Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
title_short Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
title_full Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
title_fullStr Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
title_full_unstemmed Ab initio and experimental study of NMR coupling constants in bicyclo[1.1.1]pentane
title_sort ab initio and experimental study of nmr coupling constants in bicyclo[1.1.1]pentane
url http://hdl.handle.net/20.500.12110/paper_09565000_v91_n22_p4031_Lazzeretti
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