Artículo
Facelli, J.C.; Contreras, R.H. "Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants" (1981) Journal of Molecular Structure: THEOCHEM. 85(1-2):99-106
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Abstract:
In this paper the structural dependence of coupling constants when hydrogen 2p orbitals are introduced into the FPT-INDO basis set is analyzed. In general it is found that trends in these dependences change to a greater extent than they do in the coupling constants themselves when these polarization functions are taken into account. This high sensibility to the enlargement of the basis set, which depends markedly on the particular case considered, suggests that the FPT-INDO structural dependence should be taken with some caution. © 1981.
Registro:
| Documento: | Artículo |
| Título: | Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants |
| Autor: | Facelli, J.C.; Contreras, R.H. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellon 1, 1428 Buenos Aires, Argentina |
| Año: | 1981 |
| Volumen: | 85 |
| Número: | 1-2 |
| Página de inicio: | 99 |
| Página de fin: | 106 |
| DOI: | http://dx.doi.org/10.1016/0166-1280(81)85053-1 |
| Título revista: | Journal of Molecular Structure: THEOCHEM |
| Título revista abreviado: | J. Mol. Struct. THEOCHEM |
| ISSN: | 01661280 |
| CODEN: | THEOD |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01661280_v85_n1-2_p99_Facelli |
Referencias:
- Pople, McIver, Ostlund, (1967) Chem. Phys. Lett., 1, p. 465
- Facelli, Contreras, 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
- Kowalewski, (1977) Prog. NMR Spectrosc., 11, p. 1
- Maciel, McIver, Ostlund, Pople, Approximate self-consistent molecular orbital theory of nuclear spin coupling. III. Geminal proton-proton coupling constants (1970) Journal of the American Chemical Society, 82, p. 4151
- Maciel, McIver, Ostlund, Pople, (1970) J. Am. Chem. Soc., 92, p. 4497
- Barfield, Sternhell, (1972) J. Am. Chem. Soc., 94, p. 1905
- Wasylishen, Schaefer, INDO Molecular Orbital Calculations of Nitrogen–Proton Spin–Spin Coupling Constants Over Two and Three Bonds. Effects of Lone-pair Orientation, of Dihedral Angles, and of Protonation (1972) Canadian Journal of Chemistry, 50, p. 2989
- Wasylishen, Schaefer, INDO Molecular Orbital Calculations of Nuclear Spin–Spin Coupling Constants Over Three Bonds Between13C and1H in Some Simple Molecules (1973) Canadian Journal of Chemistry, 51, p. 961
- Wasylishen, Schaefer, The Geometrical Dependence of Experimental and Theoretical Nuclear Spin–Spin Coupling Constants in the15NH2Fragment (1973) Canadian Journal of Chemistry, 51, p. 3087
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- Kowalewski, Roos, (1975) Chem. Phys., 11, p. 123
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Citas:
---------- APA ----------
Facelli, J.C. & Contreras, R.H. (1981) . Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants. Journal of Molecular Structure: THEOCHEM, 85(1-2), 99-106.http://dx.doi.org/10.1016/0166-1280(81)85053-1
---------- CHICAGO ----------
Facelli, J.C., Contreras, R.H. "Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM 85, no. 1-2 (1981) : 99-106.http://dx.doi.org/10.1016/0166-1280(81)85053-1
---------- MLA ----------
Facelli, J.C., Contreras, R.H. "Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants" . Journal of Molecular Structure: THEOCHEM, vol. 85, no. 1-2, 1981, pp. 99-106.http://dx.doi.org/10.1016/0166-1280(81)85053-1
---------- VANCOUVER ----------
Facelli, J.C., Contreras, R.H. Inclusion of hydrogen p orbitals in the semiempirical calculation of NMR parameters. II. Influence on the geometrical dependence of the FPT-INDO spin-spin coupling constants. J. Mol. Struct. THEOCHEM. 1981;85(1-2):99-106.http://dx.doi.org/10.1016/0166-1280(81)85053-1
