Synthesis of halogenated [1,1′-biphenyl]-4-yl benzoate and [1,1′:3′,1″- terphenyl]-4′-yl benzoate by palladium catalyzed cascade C–C coupling and structural analysis through computational approach

2,4-Dibromophenyl benzoate (3) was synthesized via Steglich esterification. The derivatives of 2, 4-dibromophenyl benzoate (3) with electron withdrawing and donating aryl-boronic acids were prepared with good yields via palladium catalyzed Suzuki Miyaura reaction. DFT calculations were also implemented on the newly synthesized ester products to probe into their electronic structure and reactivity descriptors. According to DFT studies, compound 6c showed maximum reactivity while 4 showed maximum stability in the series. Furthermore, the values of Hyperpolarizability showed that the synthesized compounds have potential as moderate molecular nonlinear optical (NLO) materials.