TD-DFT study of the absorption and emission spectroscopy of Bu₄N[(4,4′-bpy)Re(CO)₃(bpy-5,5′-diCOO)] complex in different solvents.

Calculated dipole moment increases with ε_r.

¹IL, X16302078&_mathId=si3.gif&_user=111111111&_pii=S0022328X16302078&_rdoc=1&_issn=0022328X&md5=8b31fdf52829e35ffae75bb8392e3d73">160" alt="View the MathML source" title="View the MathML source" src="/sd/grey_pxl.gif" data-inlimgeid="1-s2.0-S0022328X16302078-si3.gif">${{}^3\text{M}\text{LLCT}}_{{\text{Re}\left(\text{CO}\right)}_3\to {4\text{,}4}^{\prime }-\text{bpy}}$ and ${{}^3\text{M}\text{LLCT}}_{{\text{Re}\left(\text{CO}\right)}_3\to {\text{bpy}-5\text{,}5}^{\prime }-\text{diCOO}}$ excited states responsible for the solvent effects in the luminescence of the complex.

In the triplet state the ReN distances are shortened while ReC distances are elongated relative to the ground state.