Selective Arylation of 2-Bromo-4-chlorophenyl-2-bromobutanoate via a Pd-catalyzed suzuki cross-coupling reaction and its electronic and non-linear optical (NLO) properties via DFT studies

• Published in: Molecules
• Main Author: Nazeer U.; Rasool N.; Mujahid A.; Mansha A.; Zubair M.; Kosar N.; Mahmood T.; Shah A.R.; Shah S.A.A.; Zakaria Z.A.; Akhtar M.N.
• Format: Article
• Language: English
• Published: MDPI AG 2020
• Online Access: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85089132739&doi=10.3390%2fmolecules25153521&partnerID=40&md5=c23a66cac843e7f44dc8f74e2c347773
• ISSN: 14203049
• DOI: 10.3390/molecules25153521

In the present study, 2-bromo-4-chlorophenyl-2-bromobutanoate (3) was synthesized via the reaction of 2-bromo-4-chlorophenol with 2-bromobutanoyl bromide in the presence of pyridine. A variety of 2-bromo-4-chlorophenyl-2-bromobutanoate derivatives (5a–f) were synthesized with moderate to good yields via a Pd-catalyzed Suzuki cross-coupling reaction. To find out the reactivity and electronic properties of the compounds, Frontier molecular orbital analysis, non-linear optical properties, and molecular electrostatic potential studies were performed. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.