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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Detalles Bibliográficos
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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Sumario: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.

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