Hirshfeld surface analysis and spectroscopic and DFT studies of p-acetotoluidide and p-thioacetotoluidide |
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| Authors: | Wioleta Śmiszek-Lindert Elżbieta Chełmecka Anna Dudzińska |
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| Institution: | 1.Research Centre of Building Materials “Izolacja”, Building Materials Technologies Group,Institute of Mechanized Construction and Rock Mining,Katowice,Poland;2.School of Pharmacy with Division of Laboratory Medicine in Sosnowiec,Medical University of Silesia,Katowice,Poland;3.Department of Statistics,Medical University of Silesia,Sosnowiec,Poland;4.Institute of Building Materials and Structures, Faculty of Civil Engineering,Cracow University of Technology,Cracow,Poland |
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| Abstract: | The Hirshfeld surface analysis, theoretical calculation, and IR and Raman spectra of p-acetotoluidide and p-thioacetotoluidide were reported. Hirshfeld surfaces and fingerprint plot have been used for visualizing, exploring, and quantifying intermolecular interactions in the crystal lattice of the title compounds. The packing of the molecules in the crystal structure of p-acetotoluidide and p-thioacetotoluidide forms the chains of N–H···O and N–H···S hydrogen bonds, respectively. The close contacts are also dominated by H···H and H···C/C···H interactions. The analysis of Hirshfeld surface has been well correlated with the spectroscopic studies. Theoretical calculations of the title compounds’ isolated molecule have been carried out using DFT at the B3LYP level. |
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