Structural, conformational, optical, and non-linear optical behavior of ethyl (6-ethyl 5,6-dihydro 4,5-dioxo 4Hpyrano [3,2-c] quinolin-3yl) 2-oxoacetate (EPQOA): comparative theoretical and experimental studies

摘要

EPQOA is efficiently synthesized in a good yield. Experimental FTIR, ~1HNMR and ~(13)CNMR are carried out to confirm the yield structure. Theoretical computations are achieved through DFT. EPQOA possesses TDM (6.22 Debye) and H0MO/LUMO offset (1.61 eV). Under UV-exposure, Irradiated EPQOA shows a doublet spin accompanied by molecular orbitals splitting to band offsets 1.53 (spin ↑) and 1.39 eV(spin ↓), respectively. Hereby irradiated EPQOA is introduced as the 1st ideal organic solar cell. Also, irradiated EPQOA spectral response has been considerably improved as new arising molecular orbitals will push fermi level towards conduction domain increasing avalanche multiplication coefficient for electrons. Such surprising results has put EPQOA as a prime candidate for avalanche photodetectors. In addition, EPQOA shows a magnificent NLO response that opens the door for exceptional revolutionary NLO devices. Moreover, UV-spectra of EPQOA in methanol and ethanol solvents are measured both experimentally and theoretically using TD-DFT/CPCM model.