Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II)
Yazarlar (3)
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
Doç. Dr. Mustafa SERTÇELİK
Kafkas Üniversitesi, Türkiye
İskenderun Teknik Üniversitesi, Türkiye
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Diğer hakemli uluslarası dergilerde yayınlanan tam makale |
| Dergi Adı | Caucasian Journal of Science |
| Dergi ISSN | 2148-6840 |
| Dergi Tarandığı Indeksler | CiteFactor, Türkiye Atıf Dizini, SOBIAD |
| Makale Dili | İngilizce |
| Basım Tarihi | 12-2020 |
| Cilt No | 7 |
| Sayı | 2 |
| Sayfalar | 83 / 91 |
| Makale Linki | https://dergipark.org.tr/tr/doi/10.48138/cjo.803919 |
| Özet |
| Hirshfeld surface analysis has been widely used in crystallography in recent years to investigate intermolecular interactions and to determine the contribution of these interactions to the crystal lattice. Fingerprint plots, which are given as color plots, present quantitative results of the types of intermolecular interactions in a molecule. In this study, we investigated intermolecular interactions and energy frameworks of Zn(II) 4-chlorophenylacetate containing pyridine 4-carboxamide complex by using CrystalExplorer program. Intermolecular interactions of the complex were determined using Hirshfeld Surface analysis. The intermolecular interaction energies of the complex were calculated using CE-HF/3-21G, CE-HF/6-31G (d), CE-HF/6-31G (d,p), CE-MP2/3-21G, CE-MP2/6-31G (d), CE-MP2/6-31G (d,p), CE-B3LYP/3-21G, CE-B3LYP/6-31G (d), CE-B3LYP/6-31G (d,p), CE-DFT/3-21G, CE-DFT/6-31G (d) and CE-DFT/6-31G (d,p) energy models that involved in CrystalExplorer (CE) program. The estimation of the intermolecular interactions and energies of the complexes is very important for the classification and investigation of their application areas. |
| Anahtar Kelimeler |
