RPA MNDO analysis of the dihedral angle dependence of vicinal J(Sn,Sn) and J(Sn,C) NMR Coupling constants.

NELIDA MARIA PERUCHENA; SOSA, G. L.; AUCAR, G.; CONTRERAS, R. H.

JOURNAL OF MOLECULAR STRUCTURE THEOCHEM

ELSEVIER SCIENCE BV

Lugar: Elsevier; Año: 1995 vol. 330 p. 211 - 216

0166-1280

Vicinal J(SnCCSn) and J(SnCCC) spin-spin coupling constants are calculated within the RPA MNDO method for different dihedral angles, 8, determined by the intervening bonds. in model compounds. For both types of couplings. Calculated values c loselyf ollow Karplus-like dependencesR. esultsa re discusseidn termso f experimentavl alues.a nd the effects of substituentsa ttached to the coupleda toms are briefly analyzed for the 6’= 0” and 0 = 180” conformations. These last values were also calculated  using the RPA AM 1 method. Results indicate that the RPA MNDO and RPA AM I approaches howi nterestingp otential for studying the structural dependenceosf ?I(SnSn)a nd3 J(SnCc) ouplingsi n tin-containing compound