Theoretical study of optoelectronic properties of the molecule 2-cyano-3-[4-(diphenylamino)phenyl] acrylic acid

Determination of the structural, electronic, optoelectronic and thermodynamic properties of the methylxanthine molecules theophylline and theobromine

“… 2019b , Fonkem et al. 2019 , 2020 ; Nkungli and Ghogomu 2016 ; Song and Farwell 2004 ). Urea is one of a prototype molecule used for the purpose of comparison in the study of nonlinear optical (NLO) properties of molecular systems.…”

“…Furthermore, the large values of the second-order molecular hyperpolarizability show that the molecules may have second harmonic generation, optical rectification, electro-pockel effect, electric induced second harmonic generation and the electro-optic Kerr effect. The values of , , , , M R , were determined using equations found in our previous works reported in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ).…”

“…The E g values obtained at the B3LYP level for both molecules are smaller than those obtained at the RHF and wB97XD. The B3LYP functional has proven to give outstanding results for electronic structure calculation (Jamal et al 2014 ; Reshak 2014a , b , c ; Reshak and Auluck 2017 ; Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019a ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). Equally, the large energy gap of the molecules tell us that there are many hydrophilic interactions that could facilitate the binding with the receptors.…”

“…The differences between these parameters may certainly be due to the correlation effect of the electrons and the position of the methyl group in the molecules. These values were calculated using formulae given in literature (Ejuh et al 2018a , b ; Tadjouteu Assatse et al 2019b ; Veved et al 2019 ; Fonkem et al 2019 , 2020 ; Yossa Kamsi et al 2019 ; Veved et al 2020 ). The large values of the average electric field, the electric susceptibility, refractive index and the small value of the dielectric constant of the molecules Theophylline and Theobromine permit us to say that these molecules have potential applications in the development of optoelectronic devices which is in line with the reference (Livshits et al 2014 ).…”

Effects of heterocyclic ring and amino‐ethyl‐amino group on the electronic and photophysical properties of a triphenylamine‐pyrimidine dye

“…At present, density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are the most widely used methods in computational simulation of the photophysical properties of organic small molecules and can predict and explain the properties of these molecules reasonably well. [13][14][15][16][17][18][19][20] For molecules with intramolecular charge transfer or charge separation, due to the complexity of the intramolecular electronic behavior, there may be discrepancies between the calculations and experiments; nonetheless, calculations still play an important role in molecular design and guiding experiments. [21][22][23][24] Long-range correction functionals were found to be more effective at solving the charge-transfer issue.…”