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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

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Abstract

EPQOA is efficiently synthesized in a good yield. Experimental FTIR, 1HNMR and 13CNMR are carried out to confirm the yield structure. Theoretical computations are achieved through DFT. EPQOA possesses TDM (6.22 Debye) and HOMO/LUMO offset (1.61 eV). Under UV-exposure, Irradiated EPQOA shows a doublet spin accompanied by molecular orbitals splitting to band offsets 1.53 \(\left( {{\text{spin}} \uparrow } \right)\) and 1.39 eV\(\left( {{\text{spin}} \downarrow } \right)\), 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.

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Authors and Affiliations

  1. Molecular Modeling Simulation Lab., Department of Physics, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    M. A. M. El-Mansy

  2. Condensed Matter Theory Group, Department of Physics, College of Science and Arts, Qassim University, Ar Rass, 51921, Saudi Arabia

    M. A. M. El-Mansy

  3. Organic Chemistry Lab., Department of Chemistry, Faculty of Education, Ain Shams University, Roxy, Cairo, Egypt

    M. M. Ismail

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  1. M. A. M. El-Mansy
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El-Mansy, M.A.M., Ismail, M.M. 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. Opt Quant Electron 53, 103 (2021). https://doi.org/10.1007/s11082-021-02749-7

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