An article Design, synthesis and application of triazole ligands in suzuki miyaura cross coupling reaction of aryl chlorides WOS:000517780500022 published article about PALLADIUM-CATALYZED SUZUKI; STATE; BASE in [Jabeen, Sobia; Khera, Rasheed Ahmad; Iqbal, Javed] Univ Agr Faisalabad, Dept Chem, Faisalabad 38040, Pakistan; [Iqbal, Javed] Univ Agr Faisalabad, Punjab Bioenergy Inst, Faisalabad 38040, Pakistan; [Asgher, Muhammad] Univ Agr Faisalabad, Dept Biochem, Faisalabad 38040, Pakistan in 2020.0, Cited 33.0. Formula: C7H7Cl. The Name is 1-Chloro-2-methylbenzene. Through research, I have a further understanding and discovery of 95-49-8
DFT calculations have been demonstrated to be a valuable tool for the mechanistic study of reaction which is difficult to acquire from pure experimental techniques. Structural, electronic and coordination aspects of synthesized triazole ligands were investigated theoretically by structure optimization on Gaussian 09 package by DFT approach at B3LYP/6-31G (d, p). HOMO-LUMO energy gaps correlated to its chemical reactivity and this information applied to interpret the role of ligand in the formation of ligand-metal complex. Electron rich environment around the triazole core stabilized the HOMO orbital and made these electrons available to form complex with Pd centre. The DFT calculations provide a plausible mechanism for the reaction that is consistent with the available experimental facts. A series of triazole ligands have been synthesized via efficient 1,3-dipolar cycloaddition of readily available azide and alkynes for coordination to Pd centre. Characterization of all the synthesized compounds was done by FTIR, H-1 NMR, C-13 NMR and HRMS. Their ligand-Pd complexes provided excellent yields in the Suzuki-Miyaura coupling reactions (up to 92% yield) of unactivated aryl chlorides. Ligand 4-(2,6-dimethoxyphenyl)-1-phenyl-1H-1,2,3-triazole (L2) was found to be most effective ligand because of electron donating 2,6 dimethoxy phenyl moiety attached to triazole ring at 4-position that facilitated the formation of electron rich ligand-catalyst complex. The complex favoured the oxidative addition step of Pd across the aryl chloride substrate and thus allowed for the development of highly active ligand-catalyst system for Suzuki reaction. During computational analysis, 4-(2,6-dimethoxyphenyl)-1-phenyl-1H-1,2,3-triazole (L2) also showed lowest band gap due to electron rich distribution pattern on the HOMO that are involve in ligand-Pd complex formation. Conclusively, these triazoles ligands were found to be more competent and attractive for palladium catalyst because of simplistic pathway for the synthesis of triazole motif and the ease of individual tuning of the substituents on triazole core or exocyclic to it. (C) 2020 Elsevier B.V. All rights reserved.
About 1-Chloro-2-methylbenzene, If you have any questions, you can contact Jabeen, S; Khera, RA; Iqbal, J; Asgher, M or concate me.. Formula: C7H7Cl
Reference:
Patent; Nanjing Zhongteng Chemical Co., Ltd.; Zhong Hua; Lu Minshan; Chen Xiuzhen; Liu Qiaobao; Yin Hengbo; Wang Aili; (8 pag.)CN104876790; (2017); B;,
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