Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies
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CitationKılıç-Cıkla, I., Şahin, N., Özdemir, N., Gürbüz, N., & Özdemir, İ. (2021). Pd-PEPPSI: X-ray Structure, Spectroscopic Analyses, and Quantum Mechanical Studies. Russian Journal of Physical Chemistry A, 95(1), S84-S92.
Pyridine enhanced precatalyst preparation stabilization and initiation (PEPPSI) complexes contain two halides, an unstable pyridine derivative and a bulky N-heterocyclic carbene (NHC) ligand. In this study, a new palladium-PEPPSI complex, dichloro[1-allyl-3-(2,3,5,6-tetramethylbenzyl)benzimidazole-2- ylidene]pyridine palladium(II), was synthesized and fully characterized by elemental analysis, X-ray crystallography, FT-IR, 1H, and 13C NMR spectroscopy techniques. In addition, the molecular geometries, vibrational frequencies, and 1H and 13C NMR chemical shift values of the complex in the ground state have been calculated using the density functional theory (DFT) method with B3LLP/SDD. The frontier molecular orbitals analyses have been performed to explain the energetics and chemical reactivity of palladium-PEPPSI complex. Stability of the complex resulting from hyperconjugative interactions has been analyzed with natural bond orbital (NBO) analysis. The non-linear optical (NLO) properties have also been described calculating the polarizability and first order hyperpolarizability of the compound.