EXPERIMENTAL AND THEORETICAL CHARACTERIZATION OF 3-(3,5-DIMETHYLBENZYL)-1-METHYL-3,4,5,6-TETRAHYDROPYRIMIDINIUM TRICHLORIDO(?6-p-CYMENE)RUTHENATE(II)
Küçük Resim Yok
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Pleiades Publishing Inc
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
X-ray diffraction analysis, Hirshfield surface analysis, spectroscopy, DFT calculation.
Kaynak
Journal of Structural Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q4
Cilt
64
Sayı
11
