TY - JOUR
T1 - RPA AM1 Calculations of NMR spin-spin coupling constants. Geminal 119Sn-119Sn couplings.
AU - Aucar, Gustavo Adolfo
AU - Botek, Edith
AU - Gomez, Sergio S.
AU - Sproviero, Eduardo M.
AU - Contreras, Rubén H.
PY - 1996
Y1 - 1996
N2 - 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 geminal2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally.
AB - 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 geminal2J(119Sn119Sn) couplings known from the literature. Results thus obtained show several trends which are in fair agreement with those known experimentally.
U2 - 10.1016/S0022-328X(96)06411-X
DO - 10.1016/S0022-328X(96)06411-X
M3 - Article
SN - 0022-328X
VL - 524
SP - 1
EP - 7
JO - Journal of Organometallic Chemistry
JF - Journal of Organometallic Chemistry
IS - 1-2
ER -