Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies

Muhammad U. S., ERKAN S., KAYA S.

Journal of Molecular Structure, cilt.1284, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1284
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.molstruc.2023.135312
  • Dergi Adı: Journal of Molecular Structure
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Anahtar Kelimeler: DFT, Ferrocene, Molecular docking, NLO, OLED
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

The synthesized (2)-(6) complexes and (2′)-(6′) hypothetical complexes formed by attached boranic acid esters were optimized at the DFT-B3LYP/GEN level. The structural and spectroscopic properties (IR, 1HNMR, 13CNMR ) of the optimized complex structures were calculated and the complexes were characterized. Molecular orbital energy diagrams and some molecular properties of the complexes were calculated. Some quantum chemical parameters were calculated for the biological activities of the complexes. It was predicted that complexes with diboranic acid ester had higher biological abilities. They were docked against Burkitt's lymphoma (BL) cell line for their anticancer activities and similar trend was obtained with quantum chemical parameters. NLO and OLED properties were examined to evaluate the electronic properties of the complexes. These properties of the complexes were found to be advantageous over the related reference materials.