Research Information System
Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, vol.12, no.4, pp.2188-2198, 2022 (Peer-Reviewed Journal)
Crystal structure of palladium(II) complex containing meta-cyanobenzyl substituted
NHC and triphenylphosphine were established by single-crystal XRD method. The molecular geometry
in optimized form has been studied based on DFT/B3LYP hybrid functional method using the GEN
basis set. The HOMO and LUMO analyses are used to compute the energy gap and to determine a
number of molecular properties including softness, hardness, chemical potential, and electronegativity.
Besides, the molecular stability due to hyperconjugative interactions and charge delocalization have
been executed benefiting from the natural bond orbital analysis. Also, atomic charge analysis was
conducted by the DFT method.