| Yazarlar |
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Türkiye |
Doç. Dr. Mustafa SERTÇELİK
Türkiye |
Mustafa Yüksek
Türkiye |
Prof. Dr. Hacali NECEFOĞLU
Türkiye |
|
Tuncer Hökelek
Türkiye |
| Özet |
| Hirshfeld surface analysis, a suitable tool for investigating intermolecular interactions, has beenwidely used in crystallography in recent years. A breakdown of related fingerprint graphics is presented as acolor chart, allowing a quantitative analysis of intermolecular interaction types. In this study, theintermolecular 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-cyanobenzoatoκO)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 werepreviously determined and investigated by using Hirshfeld surface analysis via CrystalExplorer ProgramVersion 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. Relatedto 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…Ninteractions only in I, II, III, IV and VII complexes, H...Cu/Cu...H, O...Cu/Cu...O only in complexes II and VII andO...O interactions only in complexes II, V and VI were also found. The most significant interactions of all ofthe complexes were found as the H…H interactions. These results support the existence of π-π interactionsbetween benzene and pyridine rings and medium strength hydrogen bonds which contribute to the stabilityof 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...Ohydrogen bonds, and π···π stacking and C−H···π interaction energies are the most significant forces in thecrystal packaging. The estimation of the intermolecular interactions and electrostatic energy values of thecomplexes are very important for the classification of them for their electrical, magnetic and opticalproperties. |
| 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.824551 |
| Makale Linki | http://dx.doi.org/10.18596/jotcsa.824551 |
| Atıf Sayıları | |
| SCOPUS | 2 |
| Google Scholar | 4 |
