Theoretical studies of the spectroscopic properties of (L)Pt [(1,2-η2)-Ph-(CC)n-Ph] (L = dppp or (PPh3)2, n = 1 or 2)

Electronic structures and spectroscopic properties of (L)Pt[(1,2-η2)-Ph-(CC)n-Ph] (n = 1, L = (PPh3)2 (1), n = 1, L = dppp (2), and n = 2, L = (PPh3)2 (3)) are studied by the ab initio and DFT methods, respectively. It is shown that with the increase of the π-conjugated effect of alkyne or electron-donating ability of the phosphane atom, lowest-energy emission energy for 1-3 is correspondingly decreased.