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.