Photodecomposition of trimethyltin halides: a theoretical study

摘要

The photodecomposition of (CH_3)_3SnI, representative of the main group metal complexes (CH_3)_3SnX(X=Cl, I, Br) leading to the homolytic cleavage of the Sn-X bond in different media (hexane, ethanol, hexanol, porous Vycor glass) under UV irradiation, has been investigated through CASSCD/MS-CASPT2 calculations of the low-lying excited states and associated potential energy curves. The lowest allowed a~1A" and a~1A'→b~1A' transitions calculated at 42 210 and 42920 cm~-1, respectively correspond to 5p (I)→~* _Sn-1 excitations.