Studies on structural, optical, homo-lumo and mechanical properties of piperazinium p-hydroxybenzoate monohydrate single crystal for nonlinear optical applications

Photoswitchable nonlinear optical properties of azobenzene-based supramolecular complexes: insights from density functional theory

“…The corresponding HOMO–LUMO energy gap ( G H–L ) is also a useful measure for determining a specie's chemical strength as it has a direct relationship with the stability and reactivity of the complex. 47 The lower G H–L value implies a stronger potential for electron donation 48 and a better nonlinear optical response of the complex. Both HOMOs and LUMOs for all the designed supramolecular complexes are shown in Fig.…”

Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite)

“…From Fig. 4, Eg is 2.95 eV, which is relatively low [27][28][29][30][31][32], hence excitation from the HOMO to LUMO is easily feasible; this is a basic property of a reactive molecule. Also, the energy gap between HOMO-1 and LUMO + 1 orbitals was determined for a more explicit information about the studied molecule; we obtained Eg to be 4.94 eV.…”

Synthesis, characterization, and theoretical studies of the photovoltaic properties of novel reactive azonitrobenzaldehyde derivatives

“…According to molecular orbital theory approaches, 28,29 the HOMO energy (E HOMO ) is related to the ionization potential, IP, and the LUMO energy (E LUMO ) is used to estimate the electron affinity (EA); making it possible to calculate other quantum chemical descriptors such as electron affinity, hardness, soness, electronegativity and electrophilicity index. For DSSC, the IP and EA describe the energy barrier of both holes and electrons.…”