A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings
The through‐space transmission of 19F‐19F couplings is analyzed in a model compound employing inner projections of the polarization propagator, at the RPA and monoexcited CI levels, using an INDO ground state wave function. The emphasis of this work is (1) to study the dependence of the through‐spac...
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| Otros Autores: | , , , |
| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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1986
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 07067caa a22007217a 4500 | ||
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| 001 | PAPER-12088 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204095315.0 | ||
| 008 | 190411s1986 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84987081461 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a De Azua, M.C.R. | |
| 245 | 1 | 2 | |a A polarization propagator analysis of through‐space spin‐spin coupling constants: 19F‐19F couplings |
| 260 | |c 1986 | ||
| 270 | 1 | 0 | |m De Azua, M.C.R.; Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Univ. de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina |
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| 504 | |a Ebsworth, E.A.V., Rankin, D.W.H., Wright, J.G., (1979), p. 1065. , J. Chem. Soc. Dalton Trans; Quin, L.D., Caster, K.C., Kisalus, J.C., Mesch, K.A., (1984) J. Am. Chem. Soc., 106, p. 7021 | ||
| 504 | |a Barfield, M., (1980) J. Am. Chem. Soc., 102, p. 1 | ||
| 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 Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magn. Reson. Rev., 9, p. 239 | ||
| 504 | |a Barfield, M., Della, E.W., Pigou, P.E., (1984) J. Am. Chem. Soc., 106, p. 5051 | ||
| 504 | |a de Leeuw, F.A.A.M., van Beuzekom, A.A., Altona, C., Through-Space effects on vicinal proton spin-spin coupling constants mediated via hetero atoms: Nonequivalence of cis couplings in five-membered rings (1983) Journal of Computational Chemistry, 4, p. 438 | ||
| 504 | |a Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589 | ||
| 504 | |a Natiello, M.A., Contreras, R.H., Gavarini, H.O., Rae, I.D., (1985) Chem. Phys., 98, p. 279 | ||
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| 504 | |a Burgess, D.A., Finn, M.F., Jordan, D., Rae, I.D., Walters, B.D., Fluorine magnetic resonance studies. VII. Fluorine-fluorine coupling over five bonds in 1-Fluoro-2-(2'-fluorophenyl)ethanes (1984) Australian Journal of Chemistry, 37, p. 1769 | ||
| 504 | |a Mallory, F.B., Mallory, C.W., Fedarko, M.C., (1970) J. Am. Chem. Soc., 96, p. 1025 | ||
| 504 | |a Matthews, R.S., 19F NMR of five polyfluoronaphthalenes. Inter-ring FF coupling constants (1982) Organic Magnetic Resonance, 18, p. 226 | ||
| 504 | |a Hilton, J., Sutcliffe, L.H., A method for the determination of fluorine—fluorine internuclear distances using “through-space” coupling contributions. A NMR and u.v. spectroscopic study of 1-pentafluorophenyl-1-trifluoromethylethylene (1976) Spectrochimica Acta Part A: Molecular Spectroscopy, 32 A, p. 201 | ||
| 504 | |a Oddershede, J., (1978) Advances in Quantum Chemistry, 11. , P. O. Löwdin, Academic, New York | ||
| 504 | |a Geertsen, J., Oddershede, J., (1984) Chem. Phys., 90, p. 301 | ||
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| 504 | |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw‐Hill, New York | ||
| 504 | |a Beer, M.D., CNINDO 3.3.3 program by, NMR Program Library, Daresbury, Warrington WA4 4AD, U.K; Blizzard, A.C., Santry, D.P., (1971) J. Chem. Phys., 55, p. 950 | ||
| 504 | |a (1973) J. Chem. Phys., 58, p. 4714 | ||
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| 504 | |a Engelmann, A.R., Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1986) Comp. Phys. Comm., 39, p. 409 | ||
| 504 | |a Spanget‐Larsen, J., Program 313 (MOMAP) by, Quantum Chemistry Program Exchange, University of Indiana, Bloomington, Indiana; Crwickshank, W.J., Sparks, R.A., (1960), p. 258. , Proc. Roy. Soc. Ser; Kowalewski, J., (1977) Prog. NMR Spectrosc., 11, p. 1 | ||
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The through‐space transmission of 19F‐19F couplings is analyzed in a model compound employing inner projections of the polarization propagator, at the RPA and monoexcited CI levels, using an INDO ground state wave function. The emphasis of this work is (1) to study the dependence of the through‐space transmitted component of such couplings on the interatomic F‐F distance, and (2) to obtain an intuitive, although rigorous, model to describe the through‐space transmission that could be used as a complementary tool in experimental measurements. In the first case an exponential decay is found and experimental data for different compounds are found to fit this curve fairly well. In the second case, localized molecular orbitals representing chemical functions are plotted, and the way in which they influence the through‐space transmission is analyzed at the perturbator level as well as in inner projected polarization propagator terms. The important role played by the anti‐bonding orbitals and the lone pairs of the F atoms is discussed. Copyright © 1986 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Univ. de Buenos Aires, Ciudad Universitaria, Pab. 1, Buenos Aires, 1428, Argentina | ||
| 593 | |a Department of Chemistry, Monash University, Clayton, Victoria, 3168, Australia | ||
| 700 | 1 | |a Diz, A.C. | |
| 700 | 1 | |a Giribet, C.G. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 700 | 1 | |a Rae, I.D. | |
| 773 | 0 | |d 1986 |g v. 30 |h pp. 585-601 |k n. 20 S |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
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| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00207608_v30_n20S_p585_DeAzua |x handle |y Handle |
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| 961 | |a paper_00207608_v30_n20S_p585_DeAzua |b paper |c PE | ||
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| 963 | |a VARI | ||