Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes

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A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it w...

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Autor principal: Diz, A.C
Otros Autores: Giribet, C.G, de Azúa, M.C.R, Contreras, Rubén Horacio, Aucar, G.A
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1987
Acceso en línea:Registro en Scopus
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100 1 |a Diz, A.C. 
245 1 0 |a Theoretical IPPP analysis of 13C‐31 P through‐space indirect couplings in phosphorus‐substituted alkenes 
260 |c 1987 
270 1 0 |m Contreras, R.H.; Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina 
504 |a Duncan, M., Gallagher, M.J., The1H,13C and31P NMR spectra ofEZ pairs of some phosphorus substituted alkenes (1981) Organic Magnetic Resonance, 15, p. 37 
504 |a Quin, L.D., Gallagher, M.J., Cunkle, G.T., Chestnut, D.B., (1980) J. Am. Chem. Soc., 102, p. 3136 
504 |a Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magn. Reson. Rev., 9, p. 239 
504 |a Diz, A.C., Contreras, R.H., Natiello, M.A., Gavarini, H.O., The through-space transmission of31P-31P coupling constants (1985) Journal of Computational Chemistry, 6, p. 647 
504 |a Gavarini, H.O., Natiello, M.A., Contreras, R.H., (1985) Theor. Chim. Acta, 68, p. 171 
504 |a Engelmann, A.R., Contreras, R.H., 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 Natiello, M.A., Contreras, R.H., (1984) Chem. Phys. Lett., 104, p. 568 
504 |a Contreras, R.H., Giribet, C.G., Natiello, M.A., Pérez, J., Rae, I.D., Weigold, J.A., Experimental and Theoretical-Study of Carbon-Fluorine Couplings in the NMR-Spectra of 2-Fluoroaryl Ketones (1985) Australian Journal of Chemistry, 38, p. 1779 
504 |a Rae, I.D., Staffa, A., Diz, A.C., Giribet, C.G., Ruiz de Azúa, M.C., Contreras, R.H., Aust. J. Chem. in press; Kowalewski, D.G., Contreras, R.H., Engelmann, A.R., Facelli, J.C., Durán, J.C., (1981) Org. Magn. Reson., 17, p. 199 
504 |a Facelli, J.C., Giribet, C.G., Contreras, R.H., (1982) Organic Magnetic Resonance, 19, p. 138 
504 |a Marshall, J.L., (1983) Carbon‐Carbon and Carbon‐Proton NMR Couplings: Applications to Organic Stereochemistry and Conformstional Analysis., , Verlag Chemie, Deerfield Beach, FL 
504 |a Contreras, R.H., Natiello, M.A., Tufró, M.F., Kowalewski, D.G., (1985) Z. Phys. Chem. (Leipzig), 266, p. 395 
504 |a Contreras, R.H., Ruiz de Azúa, M.C., Giribet, C.G., (1986) Magnetic Resonance in Chemistry, 24, p. 675 
504 |a Meese, C.O., Walter, W., Unusual13C/77se couplings in the13C NMR spectra of selenoimidates (1985) Magnetic Resonance in Chemistry, 23, p. 327 
504 |a Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589 
504 |a Engelmann, A.R., Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1986) Comput. Phys. Commun., 39, p. 409 
504 |a Oddershede, J., (1978) Advances in Quantum Chemistry, 11. , edited by, P. O. Löwdin, Academic Press, New York 
504 |a Beer, M.D., (1977) CNINDO 3.3.3., , NMR Program Library, Daresbury, Warrington, UK 
504 |a Pople, J.A., McLver, J.W., Ostlund, N.S., (1967) Chem. Phys. Lett., 1, p. 465 
504 |a Blizzard, A.C., Santry, D.P., (1971) J. Chem. Phys., 55, p. 950 
504 |a (1973) J. Chem. Phys., 58, p. 4714 
504 |a Ruiz de Azúa, M.C., Diz, A.C., Giribet, C.G., Contreras, R.H., Rae, I.D., (1986) Int. J. Quantum Chem., 20 S, p. 585 
504 |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw‐Hill, New York 
504 |a Spanget‐Larsen, J., Program 313 (MOMAP), Quantum Chemistry Program Exchange, University of Indiana, Bloomington, IN; Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253 
504 |a Sutton, L.E., (1959) Table of Interatomic Distances and Configurations in Molecules and Ions., , Chemical Society, London, 1965 
506 |2 openaire  |e Política editorial 
520 3 |a A refined version of the IPPP‐INDO method was used to analyse the difference between cis and trans 13C‐31P couplings in phosphorus‐substituted alkenes. A large through‐space transmission of the Fermi contact term is predicted for the cis 13C‐31P coupling. With the new version of the IPPP method it was assessed how different orbitals, describing chemically intuitive bonds, lone pairs and antibonding orbitals, contribute to the Fermi contact term. The importance of the P lone pair and C‐H bonds was clearly determined. The antibonding orbitals, which are very important but rarely mentioned, are also discussed. Copyright © 1987 John Wiley & Sons Ltd.  |l eng 
593 |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina 
593 |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales Y Agrimensura, Unne, Corrientes, 3600, Argentina 
690 1 0 |a COUPLING VIA INTERMEDIATE BOND 
690 1 0 |a C‐P COUPLINGS 
690 1 0 |a IPPP‐INDO 
690 1 0 |a LOCALIZED MOLECULAR ORBITALS 
690 1 0 |a NMR 
690 1 0 |a P LONE PAIR 
700 1 |a Giribet, C.G. 
700 1 |a de Azúa, M.C.R. 
700 1 |a Contreras, Rubén Horacio 
700 1 |a Aucar, G.A. 
773 0 |d 1987  |g v. 25  |h pp. 883-888  |k n. 10  |p Magn. Reson. Chem.  |x 07491581  |w (AR-BaUEN)CENRE-972  |t Magnetic Resonance in Chemistry 
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856 4 0 |u https://doi.org/10.1002/mrc.1260251011  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_07491581_v25_n10_p883_Diz  |x handle  |y Handle 
856 4 0 |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_07491581_v25_n10_p883_Diz  |x registro  |y Registro en la Biblioteca Digital 
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963 |a VARI 

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