Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime

Mostrar todas las versiones(2)

The difference between 1Jcc(Z) and 1Jcc (E) for acetoxime is experimentally and theoretically studied as a nitrogen lone-pair orientational effect. Experimentally, it is observed that this difference almost disappears upon full protonation. Theoretically, the most recent version of the IPPP program...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Krivdin, L.B., Zinchenko, S.V., Shcherbakov, V.V., Kalabin, G.A., Contreras, R.H., Tufro, M.F., Ruiz de Azua, M.C., Giribet, C.G.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00222364_v84_n1_p1_Krivdin
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00222364_v84_n1_p1_Krivdin
record_format dspace
spelling todo:paper_00222364_v84_n1_p1_Krivdin2023-10-03T14:28:47Z Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime Krivdin, L.B. Zinchenko, S.V. Shcherbakov, V.V. Kalabin, G.A. Contreras, R.H. Tufro, M.F. Ruiz de Azua, M.C. Giribet, C.G. The difference between 1Jcc(Z) and 1Jcc (E) for acetoxime is experimentally and theoretically studied as a nitrogen lone-pair orientational effect. Experimentally, it is observed that this difference almost disappears upon full protonation. Theoretically, the most recent version of the IPPP program is used, finding that the N lone pair contributes to the couplings a positive component for 1Jcc(Z) and a negative one for 1Jcc(E), which are found to be the main cause of this difference. © 1989. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Tufro, M.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ruiz de Azua, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Giribet, C.G. 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_00222364_v84_n1_p1_Krivdin
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 difference between 1Jcc(Z) and 1Jcc (E) for acetoxime is experimentally and theoretically studied as a nitrogen lone-pair orientational effect. Experimentally, it is observed that this difference almost disappears upon full protonation. Theoretically, the most recent version of the IPPP program is used, finding that the N lone pair contributes to the couplings a positive component for 1Jcc(Z) and a negative one for 1Jcc(E), which are found to be the main cause of this difference. © 1989.
format JOUR
author Krivdin, L.B.
Zinchenko, S.V.
Shcherbakov, V.V.
Kalabin, G.A.
Contreras, R.H.
Tufro, M.F.
Ruiz de Azua, M.C.
Giribet, C.G.
spellingShingle Krivdin, L.B.
Zinchenko, S.V.
Shcherbakov, V.V.
Kalabin, G.A.
Contreras, R.H.
Tufro, M.F.
Ruiz de Azua, M.C.
Giribet, C.G.
Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
author_facet Krivdin, L.B.
Zinchenko, S.V.
Shcherbakov, V.V.
Kalabin, G.A.
Contreras, R.H.
Tufro, M.F.
Ruiz de Azua, M.C.
Giribet, C.G.
author_sort Krivdin, L.B.
title Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
title_short Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
title_full Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
title_fullStr Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
title_full_unstemmed Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
title_sort theoretical and experimental study of the orientational nitrogen lone-pair effect on 1j(13c13c) couplings in acetoxime
url http://hdl.handle.net/20.500.12110/paper_00222364_v84_n1_p1_Krivdin
work_keys_str_mv AT krivdinlb theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT zinchenkosv theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT shcherbakovvv theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT kalabinga theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT contrerasrh theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT tufromf theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT ruizdeazuamc theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
AT giribetcg theoreticalandexperimentalstudyoftheorientationalnitrogenlonepaireffecton1j13c13ccouplingsinacetoxime
_version_ 1807318037914714112

Ejemplares similares