A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator}
Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared....
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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Springer-Verlag
1985
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 05259caa a22005537a 4500 | ||
|---|---|---|---|
| 001 | PAPER-1059 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204095427.0 | ||
| 008 | 190411s1985 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0343386791 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Gavarini, H.O. | |
| 245 | 1 | 2 | |a A polarization propagator analysis of the geminal 31P-31P coupling in bis(difluorophosphino)amine{star operator} |
| 260 | |b Springer-Verlag |c 1985 | ||
| 270 | 1 | 0 | |m Contreras, R.H.; Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina |
| 504 | |a Ebsworth, E. A. V., Rankin, D. W. H., Wright, J. G.: J. Chem. Soc. Dalton Trans. 2348 (1977); Ebsworth, E. A. V., Rankin, D. W. H., Wright, J. G.: J. Chem. Soc. Dalton Trans, 1065 (1979); Nixon, J.F., Phosphorus?fluorine compounds. Part X. Alkylaminobisdichloro- and alkylaminobisdifluoro-phosphines (1968) Journal of the Chemical Society A: Inorganic, Physical, Theoretical, p. 2689. , (A) | ||
| 504 | |a Light, R.W., Paine, R.T., Maier, D.E., (1979) Inorg. Chem., 18, p. 2345 | ||
| 504 | |a King, R.B., Lee, T.W., (1982) Inorg. Chem., 21, p. 319 | ||
| 504 | |a Johnson, T.R., Nixon, J.F., Phosphorus?fluorine chemistry. Part XVI. Phosphorus?phosphorus coupling constants, 2 J(PMP?) in ethylaminobisdifluorophosphine complexes of chromium, molybdenum, and tungsten carbonyls (1969) Journal of the Chemical Society A: Inorganic, Physical, Theoretical, p. 2518. , (A) | ||
| 504 | |a Nixon, J. F.: Chem. Commun. 669 (1969); Newton, M.G., King, R.B., Chang, M., Gimeno, J., (1977) J. Am. Chem. Soc., 99, p. 2802 | ||
| 504 | |a Hedberg, E., Hedberg, L., Hedberg, K., (1974) J. Am. Chem. Soc., 96, p. 4417 | ||
| 504 | |a Contreras, R.H., Natiello, M.A., Scuseria, G.E., (1985) Magnetic Resonance Review, Vol. 9, p. 239. , C. P., Poole, Jr., Gordon and Breach, London | ||
| 504 | |a Nöth, H., Fluck, E., (1984) Naturforsch., 39 b, p. 744 | ||
| 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 Galasso, V., (1979) J. Magn. Reson., 34, p. 199 | ||
| 504 | |a Galasso, V., (1979) J. Magn. Reson., 36, p. 181 | ||
| 504 | |a Duangthai, S., Webb, G.A., Some INDO calculations of the dependence of one-bond phosphorus-phosphorus coupling upon molecular geometry (1983) Organic Magnetic Resonance, 21, p. 199 | ||
| 504 | |a Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589 | ||
| 504 | |a Beer, M. D.: Daresbury Laboratory, NMR Program Library; Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill, New York | ||
| 504 | |a Beer, M.D., Grinter, R., (1977) J. Magn. Reson., 26, p. 421 | ||
| 504 | |a Marsh, F.J., Gordon, M.S., (1976) J. Mol. Struct., 31, p. 345 | ||
| 504 | |a Pople, J.A., Gordon, M., (1967) J. Am. Chem. Soc., 89, p. 4253 | ||
| 504 | |a Armstrong, D. R., Perkins, P. G., Stewart, J. J. P.: J. Chem. Soc. Dalton Trans. 838 (1973); Scuseria, G.E., Contreras, R.H., Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1981) Theoretica Chimica Acta, 59, p. 437 | ||
| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a Inner projections of the polarization propagator (IPPP) are used to decompose in through-space and through-bond contributions the two-bond P-P coupling in PF2-NH-PF2. This study is carried out using a ground state INDO wavefunction. Results for a phosphorus sp and spd atomic basis sets are compared. Several experimental trends are correctly reproduced using either of them. It is concluded that the overlap of the lone pair of both P atoms constitutes a very efficient pathway for transmitting through-space the spin information associated to the Fermi contact term. © 1985 Springer-Verlag. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina | ||
| 690 | 1 | 0 | |a IPPP-INDO |
| 690 | 1 | 0 | |a NMR COUPLINGS |
| 690 | 1 | 0 | |a P SPD BASIS SET |
| 690 | 1 | 0 | |a THROUGH-SPACE |
| 700 | 1 | |a Natiello, M.A. | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d Springer-Verlag, 1985 |g v. 68 |h pp. 171-178 |k n. 2 |p Theoret. Chim. Acta |x 00405744 |w (AR-BaUEN)CENRE-36 |t Theoretica Chimica Acta | |
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