Celepci, Duygu BarutAktas, Aydin2024-08-042024-08-0420201318-02071580-3155https://doi.org/10.17344/acsi.2019.5790https://hdl.handle.net/11616/99554The 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.eninfo:eu-repo/semantics/openAccessN-heterocyclic precursorscrystal structureDFTPASS onlineArticle6738308413353341410.17344/acsi.2019.57902-s2.0-85091496141Q3WOS:000574524400015Q3