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

Hafiz Muhammad Imran; Nasir Rasool; Iram Kanwal; Muhammad Ali Hashmi; Ataf Ali Altaf; Gulraiz Ahmed; Ayesha Malik; Samia Kausar; Salah Ud-Din Khan; Ashfaq Ahmad; Syed Adnan Ali Shah

doi:10.1016/j.molstruc.2020.128839

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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

Journal article

Peer reviewed

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

Hafiz Muhammad Imran, Nasir Rasool, Iram Kanwal, Muhammad Ali Hashmi, Ataf Ali Altaf, Gulraiz Ahmed, Ayesha Malik, Samia Kausar, Salah Ud-Din Khan, Ashfaq Ahmad, …

Journal of molecular structure, Vol.1222, p.128839

15/12/2020

DOI: https://doi.org/10.1016/j.molstruc.2020.128839

Abstract

Chemistry

Chemistry, Physical

Physical Sciences

Science & Technology

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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Title: 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
Creators - without role: Hafiz Muhammad Imran - Government College University, Faisalabad
Nasir Rasool - Government College University, Faisalabad
Iram Kanwal - Government College University, Faisalabad
Muhammad Ali Hashmi - University of Education
Ataf Ali Altaf - University of Okara
Gulraiz Ahmed - Government College University, Faisalabad
Ayesha Malik - Government College University, Faisalabad
Samia Kausar - University of Gujrat
Salah Ud-Din Khan - King Saud University
Ashfaq Ahmad - King Saud University
Syed Adnan Ali Shah - Universiti Teknologi MARA
Publication Details: Journal of molecular structure, Vol.1222, p.128839
Publisher: Elsevier
Number of pages: 9
Grant note: RSP-2020/58 / King Saud University, Riyadh, Saudi Arabia; King Saud University
Identifiers: 9946996108331
Academic Unit: King Saud University
Language: English
Resource Type: Journal article