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

Authors : Füreya Elif ÖZTÜRKKAN, Mustafa SERTÇELİK, Mustafa YÜKSEK, Hacali NECEFOĞLU, Tuncer HÖKELEK

Pages : 125-136

Doi:10.18596/jotcsa.824551

View : 12 | Download : 4

Publication Date : 2021-02-28

Article Type : Research Paper

Abstract :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¬insert ignore into journalissuearticles values(4-cyano-benzoato-κO);bis¬insert ignore into journalissuearticles values(nicotinamide-κN1);cobaltinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(I);, di¬aqua¬bis¬insert ignore into journalissuearticles values(4-cyano¬benzoato-κO);bis-insert ignore into journalissuearticles values(nicotinamide-κN1);copperinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(II);, di¬aqua¬bis¬insert ignore into journalissuearticles values(4-cyano¬benzoato-κO);bis¬insert ignore into journalissuearticles values(nicotinamide-κN1);nickelinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(III);, triaquainsert ignore into journalissuearticles values(4-cyanobenzoato-κ2O,O`);insert ignore into journalissuearticles values(nicotinamide-κN);zincinsert ignore into journalissuearticles values(II); 4-cyanobenzoate insert ignore into journalissuearticles values(IV);, diaquabisinsert ignore into journalissuearticles values(4-cyanobenzoato-κO);bisinsert ignore into journalissuearticles values(N,N’-diethylnicotinamide-κN);cadmiuminsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(V);, di¬aqua¬bis¬insert ignore into journalissuearticles values(4-cyano¬benzoato-κO);bis¬insert ignore into journalissuearticles values(N,N’-di¬ethyl¬nicotinamide-κN);zincinsert ignore into journalissuearticles values(II); insert ignore into journalissuearticles values(VI); and catena-poly[[aquabisinsert ignore into journalissuearticles values(4-cyanobenzoato-κO);copperinsert ignore into journalissuearticles values(II);]-μ-N,N’-diethylnicotinamide-κ2N1:O] insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(d,p); energy models that involved in CrystalExplorer insert ignore into journalissuearticles values(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 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.
Keywords : 4 Cyanobenzoate complex, Nicotinamide, N, N Diethylnicotinamide, Hirshfeld surface analysis, Energy Calculations