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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Autor principal: Krivdin, L.B
Otros Autores: Zinchenko, S.V, Shcherbakov, V.V, Kalabin, G.A, Contreras, Rubén Horacio, Tufro, M.F, Ruiz de Azua, M.C, Giribet, C.G
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1989
Acceso en línea:Registro en Scopus
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Biblioteca Central Dr. Luis F. Leloir (FCEN) de Universidad de Buenos Aires
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100 1 |a Krivdin, L.B. 
245 1 0 |a Theoretical and experimental study of the orientational nitrogen lone-pair effect on 1J(13C13C) couplings in acetoxime 
260 |c 1989 
270 1 0 |m Contreras, R.H.; Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, 1428 Buenos Aires, Argentina 
504 |a Jakobsen, Brey, 15N?19F spin coupling mechanism in 2-fluoropyridine studied by selective population transfer in 15N nuclear magnetic resonance (1979) Journal of the Chemical Society, Chemical Communications, p. 478 
504 |a Jakobsen, Brey, (1979) J. Am. Chem. Soc., 101, p. 774 
504 |a Goldwhite, Rowsell, Vertal, Bowers, Cooper, Manatt, Nuclear magnetic resonance of phosphorus compounds: 9—The NMR spectra of phosphirane (1983) Organic Magnetic Resonance, 21, p. 494 
504 |a Contreras, Natiello, Scuseria, (1985) Magn. Reson. Rev., 9, p. 239 
504 |a Bockand, Wiebe, The Effect of Oxygen Lone Paris on 1J(13CH) Values in 1,3-Dioxanes. (1973) Acta Chemica Scandinavica, 27, p. 2676 
504 |a Fraser, Bresse, (1983) Can. J. Chem., 61, p. 576 
504 |a Hansen, Jakobsen, (1973) J. Magn. Reson., 10, p. 84 
504 |a Weigert, Husar, Roberts, (1973) J. Org. Chem., 38, p. 1313 
504 |a Koole, de Bie, Hansen, Carbon-proton coupling constants in allenes, ethenes and butatrienes. Application to conformational analysis of allenyl and vinyl alkyl ethers and thioethers (1984) Organic Magnetic Resonance, 22, p. 146 
504 |a Kalabin, Krivdin, (1985) Zh. Org. Chim., 21, p. 1137 
504 |a Hansen, Hansen, Jakobsen, (1974) J. Magn. Reson., 13, p. 386 
504 |a Chertkov, Grisin, (1977) Zh. Struk. Khim., 18, p. 776 
504 |a Karasbastos, Graham, Vane, Spin-Spin Coupling Constants between Non-bonded C and Proton. IV.1,2The CH3CH2-C13Group (1962) Journal of the American Chemical Society, 84, p. 37 
504 |a Fringuelli, Gronowitz, Hornfeldt, Johnson, Taticchi, Nuclear Magnetic Resonance of Aromatic Heterocyclics. VIII. A Comparative Study of 1H and 13C Spectra of Some 2-Substituted Furans, Thiophenes, Selenophenes and Tellurophenes. (1974) Acta Chemica Scandinavica, 28, p. 175 
504 |a Krivdin, Kalabin, Nesterenko, Trofimov, (1984) Tetrahedron Lett., 25, p. 4817 
504 |a Kalabin, Krivdin, Shcherbakov, Trofimov, (1986) J. Mol. Struct., 143, p. 569 
504 |a Wray, (1979) Prog. NMR Spectrosc., 13, p. 177 
504 |a Ruiz de Azua, Diz, Giribet, Contreras, Rae, A polarization propagator analysis of through-space spin-spin coupling constants:19F-19F couplings (1986) International Journal of Quantum Chemistry, 20 S, p. 585 
504 |a Diz, Giribet, Ruiz de Azua, Contreras, Aucar, Theoretical IPPP analysis of13C-31 P through-space indirect couplings in phosphorus-substituted alkenes (1987) Magnetic Resonance in Chemistry, 25, p. 883 
504 |a Engelmann, Natiello, Scuseria, Contreras, (1986) Comput. Phys. Commun., 39, p. 409 
504 |a Blizzard, Santry, (1971) J. Chem. Phys., 55, p. 950 
504 |a Blizzard, Santry, Erratum: Self-consistent perturbation theory of nuclear spin-coupling constants: Application to couplings involving fluorine (1973) The Journal of Chemical Physics, 58, p. 4714 
504 |a M. J. S. Dewar and J. J. P. Stewart, Program 527 (AMPAC), Quantum Chemistry Program Exchange, University of Indiana, Bloomington, Indiana; Oddershede, (1978) Advances in Quantum Chemistry, 11, p. 275. , P.O Lödwin, Academic Press, New York 
504 |a Linderberg, Öhrn, (1973) Propagators in Quantum Chemistry, , Chap. 13, Academic Press, New York 
504 |a Pople, Beveridge, (1970) Approximate Molecular Orbital Theory, , Chap. 3, McGrawHill, New York 
504 |a Stevens, Pitzer, Lipscomb, (1963) J. Chem. Phys., 38, p. 550 
504 |a Engelmann, Contreras, Transmission mechanisms of spin-spin coupling constants within theCHF approximation: Their study using inner projections of the polarization propagator (1983) International Journal of Quantum Chemistry, 23, p. 1033 
504 |a Verwoerd, (1979) Chem. Phys., 44, p. 151 
504 |a Gil, Teixeira-Dias, Molecular orbital calculations of substituent effects on directly bonded13C-H coupling constants (1968) Molecular Physics, 15, p. 47 
506 |2 openaire  |e Política editorial 
520 3 |a 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.  |l eng 
536 |a Detalles de la financiación: National Research Council 
536 |a Detalles de la financiación: Instytut Biologii Medycznej Polskiej Akademii Nauk 
536 |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas 
536 |a Detalles de la financiación: The Argentine authors express their thanks to IBM Argentina to the National Research Council (CONICET). 
593 |a Department of Chemistry, University ofirkutsk, Irkutsk, 664003, Russian Federation 
593 |a Departamento de Fisica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, 1428 Buenos Aires, Argentina 
700 1 |a Zinchenko, S.V. 
700 1 |a Shcherbakov, V.V. 
700 1 |a Kalabin, G.A. 
700 1 |a Contreras, Rubén Horacio 
700 1 |a Tufro, M.F. 
700 1 |a Ruiz de Azua, M.C. 
700 1 |a Giribet, C.G. 
773 0 |d 1989  |g v. 84  |h pp. 1-8  |k n. 1  |x 00222364  |w (AR-BaUEN)CENRE-373  |t Journal of Magnetic Resonance (1969) 
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856 4 0 |u https://doi.org/10.1016/0022-2364(89)90002-4  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_00222364_v84_n1_p1_Krivdin  |x handle  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222364_v84_n1_p1_Krivdin  |x registro  |y Registro en la Biblioteca Digital 
961 |a paper_00222364_v84_n1_p1_Krivdin  |b paper  |c PE 
962 |a info:eu-repo/semantics/article  |a info:ar-repo/semantics/artículo  |b info:eu-repo/semantics/publishedVersion 

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