Experimental and Theoretical Study on New Zn(II) Halide Complexes of 3,5-Diazaindole

Badoglu S., Yurdakul Ş.

JOURNAL OF STRUCTURAL CHEMISTRY, cilt.59, sa.5, ss.1010-1021, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 59 Sayı: 5
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1134/s0022476618050025
  • Dergi Adı: JOURNAL OF STRUCTURAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1010-1021
  • Gazi Üniversitesi Adresli: Evet

Özet

3,5-Diazaindole zinc(II) halide complexes (halogen: Cl, Br, I) are synthesized for the first time. Experimental mid-IR spectra of the compounds were recorded in the range 4000-550 cm(-1), and far-IR spectrum of the zinc(II) chloride complex is recorded in range 700-40 cm(-1). The structural features of the zinc(II) halide complexes of 3,5-diazaindole (ICPY) are studied by quantum chemical methods. The optimized geometry and vibrational frequencies of the ICPY zinc(II) halide complexes are calculated using the B3LYP/DFT method with the LANL2DZ basis set in the ground state. Vibrational assignments of the most important bands are made with the help of the vibrational energy distribution analysis. The frontier molecular orbital energies, NBO charges, and dipole moments are presented. H-1 and C-13 NMR spectra of the zinc(II) chloride complex is also given.