img
img
Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II)    
Yazarlar (3)
Doç. Dr. Füreya Elif ÖZTÜRKKAN Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
Doç. Dr. Mustafa SERTÇELİK Doç. Dr. Mustafa SERTÇELİK
Kafkas Üniversitesi, Türkiye
Mustafa Yüksek
İskenderun Teknik Üniversitesi, Türkiye
Devamını Göster
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
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
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
Google Scholar 4

Paylaş