Design of highly stable thermally activated delayed fluorescence emitters via the overlap degree of HOMO-LUMO distributions

Development of benzo[cd]indolenyl cyanine dyes for NIR-absorbing films and elucidation of molecular structure–spectroscopic relationship

“…32,33 To explain the increase in absorption intensity observed in Cy-5 , the S m index was calculated, which quantifies the spatial overlap of the holes and electrons contributing to the S 1 transition. 34,35 The S m index was computed using the formula below:where ρ hole ( r⃑ ) and ρ electron ( r⃑ ) represent the spatial distribution of hole and electron wavefunctions, respectively.…”

“…32,33 To explain the increase in absorption intensity observed in Cy-5, the S m index was calculated, which quantifies the spatial overlap of the holes and electrons contributing to the S 1 transition. 34,35 The S m index was computed using the formula below:…”

Synthesis, solvent role, absorption and emission studies of cytosine derivative

“…Fig. 6 depicts the molecular surfaces of the HOMO and the LUMO [ 55 ]. The gas phase LUMO is found to be predominantly localized within the titled compound, with a predicted energy of −0.22 eV.…”

Controlled plasmon-induced nonlinear absorption and optical limiting in Al/PVP composite nanofibers

“…In semiconductors, this can be achieved by changing the effective band gap energy by doping due to the Moss Burstein effect 5 or by changing the composition, 6–8 while in molecules, the positions of the energy levels are modified by adding side groups 9 or changing the molecular configuration. 10 However, in all these cases, achieving a wide wavelength range that a NLA application can operate at various wavelengths is a formidable hurdle to overcome.…”