Theoretical Studies into the Spectral Characteristics, Biological Activity, and Photovoltaic Cell Efficiency of Four New Polycyclic Aromatic Chalcones

In the present work, the molecules, (E)-1-(4,4″-difluoro-5′-methoxy-1,1′:3′,1″-terphenyl-4′-yl)-3-phenylprop-2-en-1-one (DFTP), (2E)-1-(4,4″-difluoro-5′-methoxy-1,1′:3′,1″-terphenyl-4′-yl)-3-(4-fluorophenyl)prop-2-en-1-one (TFTP), (2E)-3-(4-bromophenyl)-1-(4,4″-difluoro-5′-methoxy-1,1′:3′,1″-terphenyl-4′-yl)-prop-2-en-1-one (BFTP), and (E)-1-1(4,4″-difluoro-5′-methoxy-1,1′:3′-1″-terphenyl-4′-yl)-3-(4-methylphenyl)prop-2-en-1-one (FMTP) have been synthesized and vibrational wavenumbers and electronic properties have also been performed. The compound series shows good light harvesting properties and photovoltaic modeling shows that they can be used successfully in DSSCs as photo sensitizers. The NLO activity of the title compounds have been investigated and <i>β</i> and <i>γ</i> values varies in the order BFTP &gt; FMTP &gt; TFTP &gt; DFTP. The consequences which were made by electron donor acceptor due to charge transfer mechanism have been scrutinized by the natural bond investigation. Molecular docking has been performed to understand the binding interactions of the analyzed ligands with tyrosine-protein kinase JAK2 and these compounds can be developed as anticancer agent.