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
Hacettepe Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayınlanan tam makale)
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| 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 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 di¬aqua¬bis¬(4-cyano-benzoato-κO)bis¬(nicotinamide-κN1)cobalt(II) (I), di¬aqua¬bis¬(4-cyano¬benzoato-κO)bis-(nicotinamide-κN1)copper(II) (II), di¬aqua¬bis¬(4-cyano¬benzoato-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), di¬aqua¬bis¬(4-cyano¬benzoato-κO)bis¬(N,N’-di¬ethyl¬nicotinamide-κN)zinc(II) (VI) and catena-poly[[aquabis(4-cyanobenzoato-κO)copper(II)]-μ-N,N’-diethylnicotinamide-κ2N1:O] (VII) complexes, which are the crystal structures were previously determined, were 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 CE-HF/3-21G and CE-B3LYP/6-31G (d,p) energy models that involved in CrystalExplorer (CE) program. 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 … |
| Anahtar Kelimeler |
| 4-cyanobenzoate complex | Energy calculations | Hirshfeld surface analysis | N,N’-diethylnicotinamide | Nicotinamide |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Google Scholar | 6 |
| Scopus | 2 |