Abstract
SCF-MS calculations on diphenyllead(IV) dichloride for two hypothetical monomers and the dimer of the Ph 2PbCl 2 polymeric compound elucidate the molecular electronic structure. Quasirelativistic wave functions and the Vosko-Wilk-Nusair (VWN) exchange-correlation potential were used. Ph 2PbCl 2 and Ph 2SnCl 2 have been compared to show the difference between the polymeric lead molecule, which is bonded through chlorine, and the monomeric tin molecule. The nuclear quadrupole resonance frequencies and asymmetry parameters of 35Cl were calculated and interpreted. The asymmetry parameters and the molecular electronic structures of Ph 2PbCl 2 and Ph 2SnCl 2 highlighted the differences which results between the tin and lead molecules when diphenyllead(IV) dichloride polymerizes.
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