Influence of intramolecular Sn-chalcogen interactions on the conformational preferences for three diorganotin(IV) xanthates

The electronic effects ruling the O-Me-xanthate coordination preferences in three diorganotin(IV) xanthates are investigated. Computations at the RHF level of theory using different kinds of basis sets were carried out. NBO calculations and the inclusion of correlation energy through calculations at the MP4 level are included as well. Secondary bonding turns out to be one of the main factors in the stabilization of each conformer. The inclusion of relativistic effects within the pseudopotential yields results in agreement with previous experimental observations.