| Yazarlar |
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye |
Doç. Dr. Mustafa SERTÇELİK
Kafkas Üniversitesi, Türkiye |
Mustafa Yüksek
İskenderun Teknik Üniversitesi, Türkiye |
Prof. Dr. Hacali NECEFOĞLU
Kafkas Üniversitesi, Türkiye |
|
Tuncer Hökelek
Hacettepe Üniversitesi, Türkiye |
| Özet |
| Hirshfeld surface analysis, a suitable tool for investigating intermolecular interactions, has been widely used in crystallography in recent years. A breakdown of related fingerprint graphics is presented as a color chart, allowing a quantitative analysis of intermolecular interaction types. In this study, the intermolecular interactions of diaqua-bis(4-cyanobenzoato-κO)bis(nicotinamide-κN1)cobalt(II) (I), diaquabis(4-cyanobenzoato-κO)bis(nicotinamide-κN1)copper(II) (II), diaquabis(4-cyanobenzoato- κO)bis(nicotinamide-κN1)nickel(II) (III), triaqua(4-cyanobenzoato-κ2O,O’)(nicotinamide-κN)zinc(II) 4- cyanobenzoate (IV), diaquabis(4-cyanobenzoato-κO)bis(N,N’-diethylnicotinamide-κN)cadmium(II) (V), diaquabis(4-cyanobenzoato-κO)bis(N,N’-diethylnicotinamide-κN)zinc(II) (VI) and catena-poly[[aquabis(4- cyanobenzoato-κO)copper(II)]-µ-N,N’-diethylnicotinamide-κ2N1:O] (VII) complexes, crystal structures were previously determined and investigated by using Hirshfeld surface analysis via CrystalExplorer Program Version 17.5. In addition, the intermolecular interaction energies of the complexes were calculated using CEHF/ 3-21G and CE-B3LYP/6-31G (d,p) energy models that involved in CrystalExplorer (CE) software. Related to the obtained Hirshfeld surface analysis results, H…H, H…C/C…H, H…O/O…H, H…N/N…H, C…C, C…N/N…C and C… O/O…C constitute the intermolecular interactions of the complexes. Additionally, N…O/O…N and N…N interactions only in I, II, III, IV and VII complexes, H…Cu/Cu…H, O…Cu/Cu…O only in complexes II and VII and O…O interactions only in complexes II, V and VI were also found. The most significant interactions of all of the complexes were found as the H…H interactions. These results support the existence of π-π interactions between benzene and pyridine rings and medium strength hydrogen bonds which contribute to the stability of the crystal packing of the complexes that are determined by single crystal X-ray diffraction method. Depending on the intermolecular interactions and the energy-framework analysis the O-H…O and N-H…O hydrogen bonds, and π···π stacking and C-H···π interaction energies are the most significant forces in the crystal packaging. The estimation of the intermolecular interactions and electrostatic energy values of the complexes are very important for the classification of them for their electrical, magnetic and optical properties. |
| Anahtar Kelimeler |
| 4-cyanobenzoate complex | Energy calculations | Hirshfeld surface analysis | N,N’-diethylnicotinamide | Nicotinamide |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayımlanan tam makale |
| Dergi Adı | Journal of the Turkish Chemical Society Section A: Chemistry |
| Dergi ISSN | 2149-0120 |
| Dergi Tarandığı Indeksler | TR DİZİN |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2021 |
| Cilt No | 8 |
| Sayı | 1 |
| Sayfalar | 125 / 136 |
| Doi Numarası | 10.18596/jotcsa |
| Makale Linki | https://dergipark.org.tr/tr/download/article-file/1392110 |
| Atıf Sayıları | |
| SCOPUS | 2 |
