Similarly, Time dependent-DFT calculations using excited state (S1 state) geometries also support the observed fluorescence changes. FMOs in the ground state are wholly localised on the entire π-moiety of the phenol and phenoxide forms of Mito-pH2 . It does not provide any information regarding any putative internal charge transfer process. However, in the excited state, FMOs are indicating the involvement of the Intramolecular Charge Transfer (ICT) process (Figure ).