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In the studied compound, the HOMO-LUMO energy gap (ΔE) of the studied compound is 3.9849 eV.
The studied compound possesses C1 point group.
Moreover, the studied compound has one carbonyl group (C = O).
The electronic spectra of the studied compound were calculated by the TD DFT method.
These interactions can play crucial role in bioactivity of the studied compound.
The studied compound showed four electronic transition bands at 216, 258, 302 and 321 nm.
The studied compound has lower (3.9849 eV) energy gap (ΔE) than urea (7.6644 eV).
The thermal analysis of the studied compound has been carried out using TGA Q500 V20.10.
The experimental and predicted IR spectra of the studied compound are given in Fig. 9.
Also the studied compound has lower energy gap (ΔE) compared to urea.
The polarizability of the studied compound is about 10 times higher than urea.
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