RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings

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In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree...

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Detalles Bibliográficos
Autor principal: Aucar, G.A
Otros Autores: Botek, E., Gómez, S., Sproviero, E., Contreras, Rubén Horacio
Formato: Capítulo de libro
Lenguaje:Inglés
Publicado: 1996
Acceso en línea:Registro en Scopus
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100 1 |a Aucar, G.A. 
245 1 0 |a RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings 
260 |c 1996 
270 1 0 |m Contreras, R.H.; Departamento de Física, Fac. de Cie. Exactas y Naturales, Ciudad Universitaria, Pabellón 1, 1428, Buenos Aires, Argentina 
504 |a Akitt, J.W., (1992) NMR and Chemistry, , Chapman and Hall, London, 3rd edn 
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504 |a Harris, R.K., Kennedy, J.D., McFarlane, W., (1978) NMR and The Periodic Table, , R.K. Harris and B.E. Mann (eds.), Academic, London, Chapter 10 
504 |a Granger, P., (1983) NMR of Newly Accesible Nuclei, 2. , P. Laszlo (ed.), Academic, New York, Chapter 15 
504 |a Wrackmeyer, B., (1985) Annu. Rep. NMR Spectrosc., 16, p. 73 
504 |a Kowalewsi, J., (1977) Prog. NMR Spectrosc., 11, p. 1 
504 |a Kowalewski, J., (1982) Annu. Rep. NMR Spectrosc., 12, p. 81 
504 |a Contreras, R.H., Facelli, J.C., (1993) Annu. Rep. NMR Spectrosc., 27, p. 255 
504 |a Kirpekar, S., Jensen, H.J.Aa., Oddershede, J., (1994) Chem. Phys., 188, p. 171 
504 |a Aucar, G.A., Oddershede, J., (1993) Int. J. Quantum Chem., 47, p. 425 
504 |a Diz, A.C., Giribet, C.G., Ruiz De Azúa, M.C., Contreras, R.H., (1990) Int. J. Quantum Chem., 37, p. 663 
504 |a Dewar, M.J.S., Grady, G.L., Merz, K.M., Stewart, J.J.P., (1985) Organometallics, 4, p. 1964 
504 |a Dewar, M.J.S., Holloway, M.K., Grady, G.L., Stewart, J.J.P., (1985) Organometallics, 4, p. 1973 
504 |a Aucar, G.A., Contreras, R.H., (1991) J. Magn. Reson., 93, p. 413 
504 |a Contreras, R.H., Ruiz De Azúa, M.C., Giribet, C.G., Aucar, G.A., Lobayan, R., (1993) J. Mol. Struct. (Theochem), 284, p. 249 
504 |a Peruchena, N.M., Sosa, L., Aucar, G.A., Contreras, R.H., (1995) J. Mol. Struct. (Theochem), 330, p. 211 
504 |a Dewar, M.J.S., Zoebisch, E.G., Healy, E.F., Stewart, J.J.P., (1985) J. Am. Chem. Soc., 107, p. 3902 
504 |a Dewar, M.J.S., Healy, E.F., Kuhn, D.R., Holder, A.J., (1991) Organometallics, 10, p. 431 
504 |a Scuseria, G.E., Engelmann, A.R., Contreras, R.H., (1982) Theoret. Chim. Acta, 61, p. 49 
504 |a Mitchell, T.N., El-Behairy, M., (1979) J. Organomet. Chem., 172, p. 293 
504 |a Gasparis-Ebeling, T., Nöth, H., Wrackmeyer, B., (1983) J. Chem. Soc. Dalton Trans., p. 97 
504 |a Wrackmeyer, B., (1984) J. Magn. Reson., 59, p. 141 
504 |a Lockhart, T.P., Manders, W., Brinckman, F., (1985) J. Organomet. Chem., 286, p. 153 
504 |a Lockhart, T.P., Puff, H., Schuh, W., Reuter, H., Mitchell, T.N., (1989) J. Organomet. Chem., 366, p. 61 
504 |a Engelmann, A.R., Contreras, R.H., (1983) Int. J. Quantum Chem., 23, p. 1033 
504 |a Natiello, M.A., Scuseria, G.E., Contreras, R.H., (1984) Chem. Phys. Lett., 108, p. 589 
504 |a Contreras, R.H., Giribet, C.G., Ruiz De Azúa, M.C., Ferraro, M.B., (1992) Structure, Interactions and Reactivity, 77 B. , S. Fraga (ed.), Elsevier, Chapter 7 
504 |a Pople, J.A., Beveridge, D.L., (1970) Approximate Molecular Orbital Theory, , McGraw-Hill, New York 
504 |a Oddershede, J., (1978) Adv. Quantum Chem., 11, p. 275 
504 |a McConnell, H.M., (1956) J. Chem. Phys., 24, p. 460 
504 |a Pyykkö, P., Wiesenfeld, L., (1981) Mol. Phys., 43, p. 557 
504 |a Pyykkö, P., (1988) Chem. Rev., 88, p. 563 
504 |a Balasubramanian, K., Pitzer, K.S., (1987) Ab Initio Methods in Quantum Chemistry, , K.P. Lawley (ed.), Wiley, New York 
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504 |a Kuivila, H.G., Considine, J.L., Sarma, S.R., Mynott, R.J., (1976) J. Organomet. Chem., 111, p. 179 
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504 |a Scuseria, G.E., Contreras, R.H., (1981) Theoret. Chim. Acta, 59, p. 437 
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506 |2 openaire  |e Política editorial 
520 3 |a In this paper a method for calculation of NMR spin-spin coupling constants is implemented at the random phase approximation (RPA) using the semiempirical AM1 approach with localized molecular orbitals. It is found that for tin-containing molecules the AM1 ground state wave function is near a Hartree-Fock instability of the non-singlet type. A method to circumvent this condition is presented and the resulting approach is applied to study a few structural and substituent effects on geminal 2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally.  |l eng 
593 |a Departamento de Física, Fac. de Cie. Exact. y Nat. y A., UNNE, 9 de julio 1449, 3400, Corrientes, Argentina 
593 |a Departamento de Física, Fac. de Cie. Exactas y Naturales, Ciudad Universitaria, Pabellón 1, 1428, Buenos Aires, Argentina 
690 1 0 |a GEOMETRICAL DEPENDENCE 
690 1 0 |a MOLECULAR ORBITAL CALCULATIONS 
690 1 0 |a NMR 
690 1 0 |a RPA AM1 CALCULATIONS 
690 1 0 |a SPIN-SPIN COUPLINGS 
690 1 0 |a TIN 
700 1 |a Botek, E. 
700 1 |a Gómez, S. 
700 1 |a Sproviero, E. 
700 1 |a Contreras, Rubén Horacio 
773 0 |d 1996  |g v. 524  |h pp. 1-7  |k n. 1-2  |p J. Organomet. Chem.  |x 0022328X  |w (AR-BaUEN)CENRE-24  |t Journal of Organometallic Chemistry 
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856 4 0 |u https://doi.org/10.1016/S0022-328X(96)06411-X  |x doi  |y DOI 
856 4 0 |u https://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar  |x handle  |y Handle 
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