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

• Main Authors: Akhtar, M.N (Author), Kosar, N. (Author), Mahmood, T. (Author), Mansha, A. (Author), Mujahid, A. (Author), Nazeer, U. (Author), Rasool, N. (Author), Shah, A.R (Author), Shah, S.A.A (Author), Zakaria, Z.A (Author), Zubair, M. (Author)
• Format: Article
• Language: English
• Published: MDPI AG, 2020
• Subjects: catalysis; Catalysis; chemistry; density functional theory; Density Functional Theory; Frontier molecular orbital analysis; halogenated hydrocarbon; Hydrocarbons, Halogenated; Molecular electrostatic potential; Non-linear optical properties; palladium; Palladium; static electricity; Static Electricity; Suzuki cross coupling; synthesis; thermodynamics; Thermodynamics
• Online Access: View Fulltext in Publisher; View in Scopus
• ISBN: 14203049 (ISSN)
• ISSN: 14203049 (ISSN)
• 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.