Hirshfeld Surface Analysis and Interactions Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes
Yazarlar (5)
Doç. Dr. Füreya Elif ÖZTÜRKKAN
Kafkas Üniversitesi, Türkiye
Doç. Dr. Mustafa SERTÇELİK
Kafkas Üniversitesi, Türkiye
Mustafa Yüksek
Iskenderun Technical University, Türkiye
Prof. Dr. Hacali NECEFOĞLU
Kafkas Üniversitesi, Türkiye
Tuncer Hökelek
Hacettepe Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayınlanan tam makale)
|
||
| Dergi Adı | Journal of the Turkish Chemical Society Section A Chemistry | ||
| Dergi ISSN | 2149-0120 Scopus Dergi | ||
| Dergi Tarandığı Indeksler | TR DİZİN | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2021 |
| Cilt / Sayı / Sayfa | 8 / 1 / 125–136 | DOI | 10.18596/jotcsa.824551 |
| Makale Linki | https://dergipark.org.tr/en/download/article-file/1392110 | ||
| 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 |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| SCOPUS | 4 |
| Google Scholar | 6 |