Hirshfeld Surface Analysis and Interaction Energy Calculations of Bis(4-chlorophenylacetate)bis(pyridine-4-carboxamide)Zinc(II)

Abstract

Hirshfeld surface analysis has been widely used in crystallography in recent years to investigate intermolecular interactions and to determine the contribution of these interactions to the crystal lattice. Fingerprint plots, which are given as color plots, present quantitative results of the types of intermolecular interactions in a molecule. In this study, we investigated intermolecular interactions and energy frameworks of Zn(II) 4-chlorophenylacetate containing pyridine 4-carboxamide complex by using CrystalExplorer program. Intermolecular interactions of the complex were determined using Hirshfeld Surface analysis. The intermolecular interaction energies of the complex were calculated using CE-HF/3-21G, CE-HF/6-31G (d), CE-HF/6-31G (d,p), CE-MP2/3-21G, CE-MP2/6-31G (d), CE-MP2/6-31G (d,p), CE-B3LYP/3-21G, CE-B3LYP/6-31G (d), CE-B3LYP/6-31G (d,p), CE-DFT/3-21G, CE-DFT/6-31G (d) and CE-DFT/6-31G (d,p) energy models that involved in CrystalExplorer (CE) program. The estimation of the intermolecular interactions and energies of the complexes is very important for the classification and investigation of their application areas.

Keywords

• 4-chlorophenylacetatic acid
• pyridine-4-carboxamide
• Hirshfeld Surface analysis
• Energy Calculations

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