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Two new 1,3,5-tris-(3-methoxy ( 6a ) &amp; 3-methyl carboxy ( 6b )) phenyl ethynyl benzene derivatives were synthesized from 1,3,5-triethynylbenze and 3-bromo anisole/methyl-3-bromo benzoate, respectively, under Sonogashira cross-coupling reaction conditions. The molecular structures of these two compounds were confirmed by spectral, CHN, and single-crystal XRD analysis. The compound  6a , crystallized in triclinic system (Space group =  Pî, Z =  2,  a  (Å) = 8.4849(1);  b  (Å) = 12.0292(2);  c  (Å) = 12.9601(2);  α (°) = 95.580(1);  β (°) = 93.170(1);  γ  (°) = 99.942(1)) and  6b,  crystallized in monoclinic system (Space group =  P2 1 /n ,  Z = 4 ,  a  (Å) = 3.9282(6);  b  (Å) = 32.274(1);  c  (Å) = 27.440(2);  β (°) = 92.29(1)). Furthermore, the optimized molecular geometries were compared with experimental counter parts employing DFT approach. The complete spectroscopic studies of the titled compounds were carried out using analytical techniques, such as FT-IR, NMR, CV, and UV–VIS analysis and compared with the theoretical results. The first order hyper-polarizability, natural bond orbital analysis, frontier molecular orbitals, and molecular electrostatic potentials were performed on  6a&amp;b , by employing the DFT method and compared with their  ortho - and  para -substituent compounds. These results indicated that the two compounds  6a&amp;b , showed different donor–acceptor (D–A) interactions based on donor (−OCH 3 ) or acceptor (–COOCH 3 ) moieties attached to the benzene ring.

polycyclic aromatic compounds

Investigations of Donor–Acceptor Interactions in 1,3,5-Tris-(3-Methoxy &amp; 3-Methyl Carboxy) Phenyl Ethynyl Benzene Derivatives Using Experimental and DFT Study