Time Dependent Density Functional Theory (TD-DFT) computations were performed at the B3PW91-D3BJ/def2-SVP level of theory (1-3) using Gaussian 16 (4) to characterize the excited states of p-BrPh-oC-PhEPy and DMA-oC-PhEPy. The B3PW91 functional has been successfully employed to describe the electronic structure of carboranes (5-7). Herein, we present the results obtained in gas phase. TDDFT analysis with implicit solvent model (THF) showed similar trends.