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

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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...

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Autores principales: Contreras, Rubén Horacio, Tufró, María Felicitas, Ruiz de Azúa, Martín César, Giribet, Claudia Gloria
Publicado: 1989
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222364_v84_n1_p1_Krivdin
http://hdl.handle.net/20.500.12110/paper_00222364_v84_n1_p1_Krivdin
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_00222364_v84_n1_p1_Krivdin2023-06-08T14:47:35Z Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime Contreras, Rubén Horacio Tufró, María Felicitas Ruiz de Azúa, Martín César Giribet, Claudia Gloria 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. 1989 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222364_v84_n1_p1_Krivdin 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.
author Contreras, Rubén Horacio
Tufró, María Felicitas
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
spellingShingle Contreras, Rubén Horacio
Tufró, María Felicitas
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime
author_facet Contreras, Rubén Horacio
Tufró, María Felicitas
Ruiz de Azúa, Martín César
Giribet, Claudia Gloria
author_sort Contreras, Rubén Horacio
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
publishDate 1989
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222364_v84_n1_p1_Krivdin
http://hdl.handle.net/20.500.12110/paper_00222364_v84_n1_p1_Krivdin
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