RPA AM1 calculations of NMR spin-spin coupling constants: Geminal 119Sn-119Sn couplings
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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| Autores principales: | , , , , |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_0022328X_v524_n1-2_p1_Aucar |
| Aporte de: |
| Sumario: | 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. |
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