Abstract
Theoretical calculations are fulfilled via DFT_B3PW91_SDD for DCPQ molecule. The experimental IR spectrum is scanned in the range 500–4000 cm−1 and compared with calculated IR. Detailed IR assignments are aided using GV5.0.9 program. The accuracy of calculation level is acknowledged by established agreement among recorded and computed wavenumbers. Frontier analysis for DCPQ molecular orbitals shows a considerable bandgap offset (3.78 eV) and overall dipole moment (TDM=7.64 D). Such results push DCPQ forward to be a highly active and more efficient replacer for current Si & Ge photovoltaics. Also, DCPQ reveal a remarkable NLO response 〖(β〗_DCPQ=4.29 * 10^(-30) esu ~12β_urea that made DCPQ a prime candidate for forthcoming NLO devices.
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