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Role of Labile Methanol on the Bio-inspired Catalytic Activity of a Zn(II)-based Compound: An Experimental and Theoretical Investigation.
Sarkar, Abani; Mandal, Arnab; Adhikary, Amit; Chakraborty, Tonmoy; Rana, Soumitra; Samanta, Debabrata; Das, Debasis.
Afiliación
  • Sarkar A; Department of Chemistry, Indian Institute of Technology Bombay, Mumbai, 400076, India.
  • Mandal A; Department of Chemistry, Indian Institute of Technology Guwahati, Guwahati, 781039, India.
  • Adhikary A; Department of Chemistry, Technology Campus, University of Calcutta, JD Block, Sector III, Salt Lake, Kolkata, 700098, India.
  • Chakraborty T; Department of Chemistry, University College of Science, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India.
  • Rana S; Department of Chemistry, University College of Science, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India.
  • Samanta D; Department of Chemistry, Dukhulal Nibaran Chandra College Aurangabad, Suti, West Bengal 742201, India.
  • Das D; Department of Chemistry, University College of Science, University of Calcutta, 92 A. P. C. Road, Kolkata, 700009, India.
Chem Asian J ; 18(22): e202300654, 2023 Nov 16.
Article en En | MEDLINE | ID: mdl-37818755
Two Zn(II)-based compounds, [Zn2 L1 (OAc)3 (MeOH)] (1) and [Zn2 L2 (OAc)3 ]n (2), have been reported where HL1 is (E)-4-bromo-2-methoxy-6-(((2-morpholino ethyl)imino) methyl)phenol and HL2 is (E)-4-bromo-2-methoxy-6-(((2-(piperazine-1-yle)ethyl)imino)methyl) phenol. Single-crystal X-ray diffraction (SCXRD) analysis unveils vivid change in structural arrangements and dimensionality from 1 to 2 due to change in coordinated atom from oxygen to nitrogen of the ligands. SCXRD study shows that compound 1 is dinuclear but compound 2 has a 1-dimensional polymeric structure having helical chain. Structural diversity greatly influences the catalytic activity. Compound 1 acts as excellent catalyst for conversion of 3, 5-di-tert-butyl catechol (3, 5-DTBC) to 3, 5-di-tert-butylbenzoquinone (3, 5-DTBQ) with the turnover number (kcat ) value of 34.94 sec-1 . Further, compound 1 reveals phosphatase like activity for conversion of disodium salt of (4-nitrophenyl)-phosphate hexahydrate to p-nitrophenolate with the kcat value of 24.64 sec-1 . Interestingly, compound 2 does not show any catalytic activity. To correlate this distinctly different catalytic behavior of two compounds, DFT calculation was carried out. The calculation reveals that detachment of coordinated methanol from coordination sphere of zinc in compound 1 is energetically favourable which creates room for substrate binding, resulting in high catalytic activity. By contrast, in compound 2, detachment of piperazine or Zn-O of -COOH group is energetically unfavourable, resulting in no catalytic activity.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Asian J Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Chem Asian J Año: 2023 Tipo del documento: Article País de afiliación: India Pais de publicación: Alemania