Electronic excitations of 1,4-disilyl-substituted 1,4-disilabicycloalkanes: a MS-CASPT2 study of the influence of cage size.


We present a multistate complete active space second-order perturbation theory computational study aimed to predict the low-lying electronic excitations of four compounds that can be viewed as two disilane units connected through alkane bridges in a bicyclic cage. The analysis has focused on 1,4-disilyl-1,4-disilabicyclo[2.2.1]heptane (1a), 1,4-bis… (More)