Synthesis, spectroscopic characterization and theoretical studies of (4-boronobenzoyl)serine

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Dikmen G., Hur D.

CHEMICAL PHYSICS, vol.530, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 530
  • Publication Date: 2020
  • Doi Number: 10.1016/j.chemphys.2019.110601
  • Journal Name: CHEMICAL PHYSICS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, INSPEC
  • Eskisehir Osmangazi University Affiliated: Yes


(4-boronobenzoyl)serine (4BBS) was synthesized and investigated theoretically and experimentally by spectroscopic methods such as FT-IR, Raman and NMR. The molecular structure, spectroscopic parameters and geometric parameters were determined by computational methods. All theoretical calculations were carried out using B3LYP method and 6-311++G(d,p) basis set. Total energy distribution analysis of normal modes was performed to identify characteristic frequencies. To investigate structure of title molecule using NMR, H-1, C-13, C-13 APT, H-1-O-17 and H-1-N-15 HMQC, H-1-C-13 HMBC, H-1-C-13 HETCOR, H-1-H-1 NOESY and H-1-H-1 COSY NMR experiment were performed. These results should be useful for the experts in their studies based on functionalized phenylboronic acid derivatives.