Experimental and Theoretical Characterization of 3-(3,5-dimethylbenzyl)-1-Methyl-3,4,5,6-Tetrahydropyrimidinium Trichlorido(η6–p-cymene)Ruthenate(II)

Ozdemir N., Karaca E. O., Gurbuz N., Ozdemir I.

JOURNAL OF STRUCTURAL CHEMISTRY, cilt.64, sa.11, ss.2167-2177, 2023 (SCI-Expanded, Scopus)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64 Sayı: 11
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1134/s0022476623110148
  • Dergi Adı: JOURNAL OF STRUCTURAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2167-2177
  • İnönü Üniversitesi Adresli: Evet

Özet

In this study, the title compound was synthesized, and its structure was illuminated by X-ray diffraction, 1H and 13C NMR spectroscopy methods. X-ray study shows that the crystal structure is stabilized by intermolecular C–H⋯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.