Transient Absorption Spectroscopy of Bis(4,4-dimethyl-2,5-cyclohexadien-1-ylidene). Elucidation of Triplet-state Geometry and Triplet-Triplet Absorption

Abstract

conjugation in terms of the density matrix evaluated with the TD DFT calculation; and finally (6) to predict the excitation energies with the aid of the TD DFT methods. We will compare the absorption and the transient absorption spectra with the simulated spectra evaluated with the TD DFT method, by which the electronic state relevant to the electronic absorption can be assigned. In this work, we present the various spectroscopic and quantum mechanical investigations concerning the static and transient absorptions. We also present the TD DFT calculation results of the geometrical change upon the change of the spin state. Our findings in this work could help to establish the excited-state spectroscopy and dynamics of the cross-conjugated molecules.