Application of computational modeling to analyze reactive organotin(IV) species

Abstract

Computational optimization modeling (COM) is a research method that uses advanced computers and specialized software (e.g., Gaussian) to generate extremely detailed analyses of molecular properties and structures with a goal of depicting models with values for molecular properties that match either (a) selected experimentally determined properties or (b) computationally determined conformers with lowest energies of formation over many properties. Determination and effects of various COM treatments on three series of medium-sized organotin(IV) molecules (a) (C 6 H 4 )S(CH 2 )(Me)(Ph x Cl y Sn) (where x ? y = 3), (b) three R 2 SnCl 2 structures, where x ? y = 2 and R = methyl or phenyl, and (c) MeSnCl 3 and Me 3 SnCl, where Me = methyl were researched relative to X-ray crystallography and solid-state NMR. Also, a reliable COM was determined for a bimolecular organotin(IV) system to compute the energy reduction due to system formation. In summary, this research determined for organotin(IV) molecules: (a) reliable COMs, (b) validation methods, (c) complexities of creating reliable models, (d) comparative analyses of molecules in a series, (e) a substitution method to control intramolecularity and hypercoordination, and (f) pre-optimization COM treatments and pre-optimization conformation changes that may influence final conformations.

Interplay of thermochemistry and Structural Chemistry, the journal (volume 21, 2010) and the discipline

“…Stem and Ellzey [21] studied organotin(IV) molecules using computational optimization modeling (COM) which enables the prediction of molecular properties and structures. The data were compared to the experimental data as obtained by X-ray crystallography and solid-state NMR.…”