Spectroscopic characterization, DFT calculations, and microbiological activity of 5-iodoindole

Kucuk C., YURDAKUL Ş., ERDEM B.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1252, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1252
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1016/j.molstruc.2021.132125
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Anahtar Kelimeler: 5-iodoindole, Vibrational spectra, DFT, Electronic properties, FT-IR, MOLECULAR DOCKING, VIBRATIONAL ANALYSIS, THERMAL-PROPERTIES, CRYSTAL-STRUCTURE, HOMO-LUMO, RAMAN, ASSIGNMENTS, SCAFFOLD, INDOLES
  • Gazi Üniversitesi Adresli: Evet

Özet

The structural, vibrational, thermodynamic, electronic, and nonlinear optical properties of 5-iodoindole were obtained using spectral methods and density functional theory calculations. Theoretical calculations were performed by the Becke-3-Lee-Yang-Parr (B3LYP) functional using DGDZVP, LANL2DZ, and 6-311++G(d,p) with DGDZVP (mixed type) basis sets. The FT-IR and FT-Raman spectra were recorded in the regions of 4000-400 cm(-1) and 4000-100 cm(-1), respectively. The scaled theoretical frequency values are compared with experimental values. H-1 NMR and C-13 NMR chemical shift values were calculated theoretically and also measured experimentally. The antimicrobial activity of 5-iodoindole was investigated in this study. While the title molecule shows antimicrobial activity against S. aureus ATCC 29213, S. epidermidis ATCC 35984, C. violeceum ATCC 12472, and B. cereus 709 Roma, it doesn't inhibit the growth of other bacteria and yeasts. (C) 2021 Published by Elsevier B.V.