Authors : Sura K. Ibrahim, Muhanned A. Mahmoud, Ahmed Y. Abed and Asmaa Mehdi Saleh
Abstract: New compounds of (E-(1, 3-bis)3-bromophenyl)prop-2-en-1-one], [E-(1-(3-Nitrophenyl-(3-(1H-pyrrol- 2-yl)prop-2-en-1-one], [E-(1-(3-Nitrophenyl-(3-(1-H-pyrrol-2-yl)prop-2-en-1-one],( E-(1-(3-Nitrophenyl-(3-(1-hpyrrol- 2-yl)prop-2-en-1-one] and [(E)-N, N-1, 3-bis)3-Nitrophenyl)propan-3-yl-1-ylidene) dimethan amine] were synthesized. These prepared compounds were synthesized from chalcone and characterized through using FT-IR, ultraviolet/visible and H-NMR spectroscopy. The newly prepared compounds were studied theatrically in gas phase through using HyperChem.8 program for the molecular mechanics, semi-empirical calculations. Binding Energy (ΔEb) the Heat formation (ΔH°f) and Total Energy (ΔET) for chalcones were calculated measured by the semi-empirical (PM3). Semi-empirical method was used to assess the infrared spectra and ultraviolet/visible spectra for the chalcones and the wave numbers which were theoretically calculated, then were was a comparison with the experimented values. There was an agreement between theoretically obtained frequencies and with frequencies found experimentally, furthermore, calculations assisted in assigning unambiguously the most diagnostic bands.
Sura K. Ibrahim, Muhanned A. Mahmoud, Ahmed Y. Abed and Asmaa Mehdi Saleh, 2019. Theoretical Study of Chalcones Compounds by using Semi-Empirical Method. Journal of Engineering and Applied Sciences, 14: 9130-9137.