Yıl: 2021 Cilt: 8 Sayı: 1 Sayfa Aralığı: 125 - 136 Metin Dili: İngilizce DOI: 10.18596/jotcsa. 824551 İndeks Tarihi: 27-02-2021

Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes

Öz:
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.
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APA ÖZTÜRKKAN F, SERTÇELİK M, Yuksek M, Necefoglu H, Hokelek T (2021). Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. , 125 - 136. 10.18596/jotcsa. 824551
Chicago ÖZTÜRKKAN Füreya Elif,SERTÇELİK MUSTAFA,Yuksek Mustafa,Necefoglu Hacali,Hokelek Tuncer Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. (2021): 125 - 136. 10.18596/jotcsa. 824551
MLA ÖZTÜRKKAN Füreya Elif,SERTÇELİK MUSTAFA,Yuksek Mustafa,Necefoglu Hacali,Hokelek Tuncer Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. , 2021, ss.125 - 136. 10.18596/jotcsa. 824551
AMA ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. . 2021; 125 - 136. 10.18596/jotcsa. 824551
Vancouver ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. . 2021; 125 - 136. 10.18596/jotcsa. 824551
IEEE ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T "Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes." , ss.125 - 136, 2021. 10.18596/jotcsa. 824551
ISNAD ÖZTÜRKKAN, Füreya Elif vd. "Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes". (2021), 125-136. https://doi.org/10.18596/jotcsa. 824551
APA ÖZTÜRKKAN F, SERTÇELİK M, Yuksek M, Necefoglu H, Hokelek T (2021). Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. Journal of the Turkish Chemical Society, Section A: Chemistry, 8(1), 125 - 136. 10.18596/jotcsa. 824551
Chicago ÖZTÜRKKAN Füreya Elif,SERTÇELİK MUSTAFA,Yuksek Mustafa,Necefoglu Hacali,Hokelek Tuncer Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. Journal of the Turkish Chemical Society, Section A: Chemistry 8, no.1 (2021): 125 - 136. 10.18596/jotcsa. 824551
MLA ÖZTÜRKKAN Füreya Elif,SERTÇELİK MUSTAFA,Yuksek Mustafa,Necefoglu Hacali,Hokelek Tuncer Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. Journal of the Turkish Chemical Society, Section A: Chemistry, vol.8, no.1, 2021, ss.125 - 136. 10.18596/jotcsa. 824551
AMA ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. Journal of the Turkish Chemical Society, Section A: Chemistry. 2021; 8(1): 125 - 136. 10.18596/jotcsa. 824551
Vancouver ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes. Journal of the Turkish Chemical Society, Section A: Chemistry. 2021; 8(1): 125 - 136. 10.18596/jotcsa. 824551
IEEE ÖZTÜRKKAN F,SERTÇELİK M,Yuksek M,Necefoglu H,Hokelek T "Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes." Journal of the Turkish Chemical Society, Section A: Chemistry, 8, ss.125 - 136, 2021. 10.18596/jotcsa. 824551
ISNAD ÖZTÜRKKAN, Füreya Elif vd. "Hirshfeld Surface Analysis, Interaction Energy Calculations of Metal (II) 4-Cyanobenzoate with Nicotinamide / N,N'-Diethylnicotinamide Complexes". Journal of the Turkish Chemical Society, Section A: Chemistry 8/1 (2021), 125-136. https://doi.org/10.18596/jotcsa. 824551