Electronic structure and luminescence-spectroscopic properties of triphenylboron

The luminescence-spectroscopic properties of the triphènylboron (TPB) molecule, which belongs to the v_p class, have been studied experimentally and theoretically. The electronic structure of TPB in the ground and excited electronic states has been calculated in the framework of the CNDO/S-CI method. The electron density on the atoms, the first ionization potential, the dipole moment, the energies and matrices of the change in the electron density of the S_n and T_n states, the matrix elements of the spin-orbit coupling operator and , the intensities and directions of polarization of the S_n S_o and T_i S_o transitions, and the phosphorescence lifetime have been calculated. The experimental data are in qualitative agreement with the calculated data.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 4, pp. 468–472, July–August, 1985.