Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 121-98-2, Name is Methyl 4-methoxybenzoate, molecular formula is C9H10O3. In an article, author is Imran, Hafiz Muhammad,once mentioned of 121-98-2, Product Details of 121-98-2.
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. (C) 2020 Elsevier B.V. All rights reserved.
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