A series of iridium (III) complexes (C^N)2Ir (Pic) (C^N = Phi (1), Ppi (2), Mpfpi (3), and Cpfpi (4) have been investigated theoretically to explore their electronic structures and spectroscopic properties. The calculate bond lengths of Ir-N and Ir-O in the ground state agree well with the corresponding experimental results. At the TD-DFT and PCM levels, 1-4 give rise to absorptions at 359, 360, 348, and 335 nm and phosphorescent emissions at 454 , 469, 441, and 425 nm, respectively. The transitions of 1-4 are all attributed to {[d (Ir)+π (C^N)][π*(C^N) or π*(Pic)]} charge transfer. It is shown that the emissions are significantly dominated by the metal participating in the frontier molecular orbitals and affected by the C^N ligands.
One-pot three-component synthesis and photophysical characteristics of novel triene merocyanines