Akademik Veri Yönetim Sistemi
Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, cilt.11, sa.1, ss.258-267, 2021 (Hakemli Dergi)
In this work, three 2-hydroxyethyl substituted N-heterocyclic carbene (NHC) precursors containing ortho–, meta– and para– methylbenzyl fragments are characterized theoretically. Theoretical calculations are performed to gain insight into these three molecules’ electronic properties (HOMO-LUMO energy, MEP and global reactivity descriptors) and biological behaviors. Also, atomic charges are calculated and molecular orbital analysis is performed. In order to investigate the stability of the molecules resulting from hyperconjugative interactions and charge delocalization, natural bond orbital (NBO) analysis is used. A predictive study for the biological activities is carried out using PASS (prediction of activity spectra for biologically active structures) online software. Biological activity predictions showed the substance P antagonist, analgesic and antiinflammatory activities of the compounds.