Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1222, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.128839
Keywords
2,4-Dibromophenyl benzoate; Steglich esterification; Suzuki cross-coupling; DFT; NLO properties
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Funding
- King Saud University, Riyadh, Saudi Arabia [RSP-2020/58]
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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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