Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons
The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many c...
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| Formato: | Capítulo de libro |
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1981
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 06753caa a22006977a 4500 | ||
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| 001 | PAPER-12209 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250205085013.0 | ||
| 008 | 190411s1981 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84984036623 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Facelli, J.C. | |
| 245 | 1 | 0 | |a Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. III: INDO CHF calculations of orbital and dipolar contributions to spin–spin coupling constants involving protons |
| 260 | |c 1981 | ||
| 270 | 1 | 0 | |m Facelli, J.C.; Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina |
| 504 | |a Blizzard, A.C., Santry, D.P., (1973) J. Chem. Phys., 55, p. 950 | ||
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| 504 | |a Lazzeretti, P., Taddei, F., Zanasi, R., (1976) J. Am. Chem. Soc., 98, p. 7989 | ||
| 504 | |a Schulman, J.M., Venanzi, T., (1976) J. Am. Chem. Soc., 98, p. 4701 | ||
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| 504 | |a Schulman, J.M., (1977) J. Magn. Reson., 28, p. 137 | ||
| 504 | |a Wray, V., (1978), p. 855. , J. Chem. Soc. Perkin Trans. II; Daungthai, S., Webb, G.A., (1979) Organic Magnetic Resonance, 12, p. 98 | ||
| 504 | |a Khin, Webb, G.A., Some self-consistent perturbation calculations of1J(CC) (1979) Organic Magnetic Resonance, 12, p. 103 | ||
| 504 | |a Khin, Webb, G.A., A note on the calculations of spin-spin coupling constants involving carbon (1980) Organic Magnetic Resonance, 13, p. 148 | ||
| 504 | |a Khin, Webb, G.A., (1979) J. Magn. Reson., 33, p. 159 | ||
| 504 | |a Khin, Daungthai, S., Webb, G.A., Some INDO calculations of fluorine-nitrogen spin-spin coupling constants (1980) Organic Magnetic Resonance, 13, p. 240 | ||
| 504 | |a Ditchfield, R., Snyder, L.C., (1972) J. Chem. Phys., 56, p. 5823 | ||
| 504 | |a Lee, W.S., Schulman, J.M., (1979) J. Am. Chem. Soc., 101, p. 3182 | ||
| 504 | |a Lee, W.S., Schulman, J.M., (1979) J. Magn. Reson., 35, p. 451 | ||
| 504 | |a Lee, W.S., Schulman, J.M., (1980) J. Am. Chem. Soc., 102, p. 5184 | ||
| 504 | |a Kowalewski, J., Laaksonen, A., Roos, B., Siegbahn, P., (1979) J. Chem. Phys., 71, p. 2896 | ||
| 504 | |a Guest, M.F., Saunders, V.R., Overill, R.E., An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants (1978) Molecular Physics, 35, p. 427 | ||
| 504 | |a Lazzeretti, P., Geometric approximation to nuclear spin-spin coupling constants in the water molecule (1979) International Journal of Quantum Chemistry, 15, p. 181 | ||
| 504 | |a Lazzeretti, P., Calculation of nuclear spin–spin coupling constants in methanol molecule (1979) The Journal of Chemical Physics, 71, p. 2514 | ||
| 504 | |a Kowalewski, J., (1977) Progress in NMR Spectroscopy, 11. , J. W.Emsley, J.Feeney, L. H.Sutcliffe, Pergamon, New York | ||
| 504 | |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw–Hill, New York | ||
| 504 | |a McConnell, H.M., (1956) J. Chem. Phys., 24, p. 460 | ||
| 504 | |a Pople, J.A., Santry, D.P., Molecular orbital theory of nuclear spin coupling constants (1964) Molecular Physics, 8, p. 1 | ||
| 504 | |a Facelli, J.C., Contreras, R.H., Inclusion of hydrogenp orbitals in the semiempirical calculation of NMR parameters. I. Influence on the FPT INDO spin-spin coupling constants (1980) International Journal of Quantum Chemistry, 18, p. 1175 | ||
| 504 | |a Dobosh, P.A., (1974) Quantum Chem. Program Exchange, 10, p. 141 | ||
| 504 | |a Ostlund, N.S., (1972) Quantum Chem. Program Exchange, 9, p. 224 | ||
| 504 | |a Brügel, W., (1979) Handbook of NMR Spectral Parameters, , Heyden, London | ||
| 504 | |a Vladimiroff, T., Observations Concerning Directly and Nondirectly Bonded13C-H Couplings with Respect to Symmetry Considerations (1965) The Journal of Physical Chemistry, 69, p. 3197 | ||
| 504 | |a Barbier, C., Serre, J., (1967) Theor. Chim. Acta, 7, p. 64 | ||
| 504 | |a Barbier, C., Berthier, G., Symmetry components analysis of nuclear spin-spin coupling constants (1967) International Journal of Quantum Chemistry, 1, p. 657 | ||
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| 504 | |a Schaefer, T., Hutton, H.M., Salman, S.R., Solvent-induced changes in2J(H, F) for fluoroform via van der Waals interactions. Non-contact contributions to spin–spin coupling constants involving a proton? (1979) Canadian Journal of Chemistry, 57, p. 1877 | ||
| 504 | |a Archirel, P., Barbier, C., (1978) J. Chim. Phys., 75, p. 1004 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a The self‐consistent perturbation theory is used to calculate noncontract contributions to spin–spin coupling constants involving protons. Molecular wave functions were obtained with a modified version of the INDO method which includes hydrogen 2p orbitals in its basis set. It is found that in many cases the orbital and dipolar terms are by no means negligible, being particularly important in geminal HH couplings. Results reported in this paper for this type of coupling, reproduce experimental trends in the series CH4, NH3, and OH2. In general, noncontact terms are found to decrease as the number of bonds separating the interacting nuclei increases. Copyright © 1981 John Wiley & Sons, Inc. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 1, Buenos Aires, 1428, Argentina | ||
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d 1981 |g v. 20 |h pp. 909-919 |k n. 4 |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
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| 963 | |a VARI | ||