Prediction of Biological Activities, Structural Investigation and Theoretical Studies of meta-cyanobenzyl Substituted Benzimidazolium Salts

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Barut Celepci D., Aktaş A.

ACTA CHIMICA SLOVENICA, vol.67, no.3, pp.830-841, 2020 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 67 Issue: 3
  • Publication Date: 2020
  • Doi Number: 10.17344/acsi.2019.5790
  • Journal Name: ACTA CHIMICA SLOVENICA
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Central & Eastern European Academic Source (CEEAS), Chemical Abstracts Core, EMBASE, MEDLINE, Directory of Open Access Journals, DIALNET
  • Page Numbers: pp.830-841
  • Keywords: N-heterocyclic precursors, crystal structure, DFT, PASS online, N-HETEROCYCLIC CARBENES, FT-IR, CHEMICAL-REACTIVITY, HOMO-LUMO, NMR, COMPLEXES, RAMAN, BOND, DFT, NBO
  • Dokuz Eylül University Affiliated: Yes

Abstract

The structural properties of meta-cyanobenzyl substituted N-heterocyclic carbene (NHC) precursors were investigated theoretically. The molecular and crystal structure of one of the compounds was determined by using the single-crystal X-ray diffraction method. Global reactivity descriptors were analyzed to understand the biological activity behaviors of the compounds with Density Functional Theory (DFT) B3LYP method with 6-31G* basis set. Vibrational frequencies, chemical shifts and absorption wavelengths were computed and compared to experimental data. A predictive study for the biological activities was done using PASS (prediction of activity spectra for biologically active structures) online software. Biological activity predictions showed the analgesic, substance P antagonist, non-opoid and antiinflammatory activities of the compounds.