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    EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3-(3,5-DIMETHYLBENZYL)-1-METHYL-3,4,5,6-TETRAHYDROPYRIMIDINIUM TRICHLORIDO(?6-p-CYMENE)RUTHENATE(II)
    (Pleiades Publishing Inc, 2023) Ozdemir, N.; Karaca, E. O.; Gurbuz, N.; Ozdemir, I.
    In this study, the title compound was synthesized, and its structure was illuminated by X-ray diffraction, H-1 and C-13 NMR spectroscopy methods. X-ray study shows that the crystal structure is stabilized by intermolecular C-H & ctdot;Cl hydrogen bonds. Quantum mechanical approach was carried out to study the molecular structure, NMR spectra and stability of the compound by using Density Functional Theory (DFT) with HSEH1PBE functional and LanL2DZ basis set. Hirshfeld surface analysis was used as theoretical approach to assess driving force for crystal structure formation via the intermolecular interactions in the crystal lattice. In addition, chemical reactivity and kinetic stability of the molecule based on frontier molecular orbital analysis were investigated.
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    Ring-expanded iridium and rhodium N-heterocyclic carbene complexes: a comparative DFT study of heterocycle ring size and metal center diversity
    (Taylor & Francis Ltd, 2017) Karaca, E. O.; Akkoc, M.; Oz, E.; Altin, S.; Dorcet, V.; Roisnel, T.; Gurbuz, N.
    A new series of ring-expanded six-and seven-membered N-heterocyclic carbene precursors (re-NHCs) and their transition metal complexes were synthesized. The basic properties of the synthesized materials were investigated by density functional theory (DFT). The six- and seven-membered re-NHCs were synthesized in good yield via reaction of the corresponding alkyldibromides or alkyldiiodides with N,N'-bis-(2-phenylbenzene)formamidine in the presence of K2CO3 under aerobic conditions. Complexes, represented by the formula [ML1,2(COD)Cl] (where M = Ir or Rh and L is a ring-expanded N-heterocyclic carbene ligand), were synthesized in the presence of the corresponding free carbene and iridium or rhodium metal precursors in tetrahydrofuran. All new re-NHC complexes were characterized by different analytical techniques, including NMR spectroscopy, X-ray diffraction, UV spectroscopy and elemental analysis. According to molecular electrostatic potential calculations, the electrophilic properties of the complexes were aligned, from highest to lowest, as Ir-6-DiPh, Rh-6-DiPh and Ir-7-DiPh. The HOMO, LUMO and energy gaps of the complexes were calculated by DFT. On the basis of the DFT analysis, it can be predicted that Rh-6-DiPh is the most stable complex and Ir-7-DiPh is more reactive than Ir-6-DiPh. [GRAPHICS] .