研究目的
Investigating the spectral characteristics, biological activity, and photovoltaic cell efficiency of four new polycyclic aromatic chalcones.
研究成果
The four compounds under study were found to have excellent light harvesting efficiency, almost near to 100%. Substitution on the enone chromophore of the chalcones has some effect on the photo voltaic free energy. Molecular docking results show that the compounds might exhibit inhibitory activity against tyrosine-protein kinase JAK2 and they can be evolved into novel antineoplastic agents.
研究不足
The study is limited to theoretical and computational analysis without experimental validation of photovoltaic cell efficiency and biological activity in vivo.
1：Experimental Design and Method Selection:
The initial geometry was constructed using GaussView
2：0 molecular modeling in Gaussian 09W software. Then the geometry has been optimized by B3LYP method of calculations with 6-31G using DFT. Sample Selection and Data Sources:
The title compounds are prepared as reported earlier. Shimadzu spectrometer was used to obtain the FT-vibrational spectra.
3：List of Experimental Equipment and Materials:
GaussView
4：0, Gaussian 09W software, Shimadzu spectrometer. Experimental Procedures and Operational Workflow:
Geometry optimization, search for the stable conformers and vibrational spectral calculations was performed on these molecules.
5：Data Analysis Methods:
The optimized geometry was used to find the frontier orbitals, IR and Raman spectrum, NLO, MESP, and NBO properties in gas phase.
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