Abstract
In the present work, we presented a theoretical study of the compound tetrabutylammonium hexachlorostanate of formula [(C4H9)4N]2SnCl6 which was prepared and then characterized by IR spectroscopic methods and RDX. This study concerns the optimization of the geometric structure, the analysis of the charge distribution and the molecular surfaces relative to the HOMO and LUMO boundary molecular orbitals as well as a crystallographic simulation performed by a quantum computation by Gaussian03 program, using both quantum HF and B3LYP methods with the aim of making a comparative study between the calculated values and those obtained experimentally.
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