Synthesis, DFT study and photoelectrical characterizations of the novel 4-methoxyfuro[3`,2`:6,7]chromeno[2,3-e]benzo[b][1,4]diazepin-5(12H)-one

Abstract

Condensation reaction of 6-formylvisnagin (1) with o-phenylenediamine afforded the novel 4-methoxyfuro[3`,2`:6,7]chromeno[2,3-e]benzo[b][1,4]diazepin-5(12H)-one (MFCBD). Hypothetical examination for the harmony geometries of the recently synthesized MFCBD has been done by Density Functional Theory (DFT) at the B3LYP/6-311G (d,p). The TD-DFT computations were explored for the electronic absorption spectra which the measured in polar and nonpolar solvents. The spectrophotometer measurements of both transmittance and reflectance in the range of 200–2500 nm were used for obtaining the significant optical constants. The optical absorption coefficient was analyzed to obtain the type of transition and found to be directly allowed with energy gaps of 1.1 and 2.93 eV. The dispersion parameters were extracted on the basis of the single oscillator mode using Wemple-DiDomenico and Selemier relationships. The dark and illuminated current density-voltage characteristics of the MFCBD-based heterojunction showed rectifying property which may be due to the formation of the organic/inorganic interface. The obtained phototransient current confirms the sensibility of the prepared heterojunction to the light illumination of 100 mW/cm2. The results support the applicability for the heterojunction in the field photodiode application.