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N-Arylation of Protected and Unprotected 5-Bromo-2-aminobenzimidazole as Organic Material: Non-Linear Optical (NLO) Properties and Structural Feature Determination through Computational Approach.
Mumtaz, Mubeen; Rasool, Nasir; Ahmad, Gulraiz; Kosar, Naveen; Rashid, Umer.
Afiliação
  • Mumtaz M; Department of Chemistry, Government College University, Faisalabad 38000, Pakistan.
  • Rasool N; Department of Chemistry, Government College University, Faisalabad 38000, Pakistan.
  • Ahmad G; Department of Chemistry, Government College University, Faisalabad 38000, Pakistan.
  • Kosar N; Department of Chemistry, University of Management and Technology (UMT), C11, Johar Town, Lahore 54770, Pakistan.
  • Rashid U; Department of Chemistry, COMSATS University Islamabad, Abbottabad Campus, Abbottabad 22060, Pakistan.
Molecules ; 26(22)2021 Nov 17.
Article em En | MEDLINE | ID: mdl-34834012
The interest in the NLO response of organic compounds is growing rapidly, due to the ease of synthesis, availability, and low loss. Here, in this study, Cu(II)-catalyzed selective N-arylation of 2-aminobenzimidazoles derivatives were achieved in the presence of different bases Et3N/TMEDA, solvents DCM/MeOH/H2O, and various aryl boronic acids under open atmospheric conditions. Two different copper-catalyzed pathways were selected for N-arylation in the presence of active nucleophilic sites, providing a unique tool for the preparation of NLO materials, C-NH (aryl) derivatives of 2-aminobenzimidazoles with protection and without protection of NH2 group. In addition to NMR analysis, all synthesized derivatives (1a-1f and 2a-2f) of 5-bromo-2-aminobenzimidazole (1) were computed for their non-linear optical (NLO) properties and reactivity descriptor parameters. Frontier molecular orbital (FMO) analysis was performed to get information about the electronic properties and reactivity of synthesized compounds.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Paquistão

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Molecules Assunto da revista: BIOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Paquistão