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Crystal structure, Hirshfeld surface analysis, quantum mechanical study and spectroscopic characterization of the non-centrosymmetric coordination compound bis(4-fluoroaniline)dichloridozincate.
- Source :
-
Journal of Molecular Structure . Jun2017, Vol. 1138, p71-80. 10p. - Publication Year :
- 2017
-
Abstract
- The Zn(II) complex with the monodentate ligand 4-fluoroaniline, ZnCl 2 (C 6 H 4 FNH 2 ) 2 , has been prepared and characterized by single crystal X-ray diffraction, solid state nuclear magnetic resonance, infrared spectroscopy and differential scanning calorimetry. The Zn(II) ion is tetracoordinated by two nitrogen atoms of two monodentate 4-fluoroaniline ligands and two chlorine atoms. In the molecular arrangement, the ZnCl 2 (C 6 H 4 FNH 2 ) 2 entities are interconnected via N H⋯Cl hydrogen bonds to form layers parallel to the ( a , b ) plane. The nature and proportion of contacts in the crystal packing were investigated through the Hirshfeld surfaces. The crystal is mainly maintained by electrostatic attractions Cl − … H N and by extensive hydrophobic contacts as revealed by the Hirshfeld 2D fingerprint plots and statistical analysis. The 13 C and 19 F CP-MAS NMR spectra are in agreement with the X-ray structure and confirm the phase purity of the crystalline sample. The vibrational absorption bands were identified by infrared spectroscopy. A calorimetric study shows that the title compound is stable until 262.5 °C. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ZINC compounds
*ANILINE
*CRYSTAL structure
*CHLORINE
*NITROGEN
Subjects
Details
- Language :
- English
- ISSN :
- 00222860
- Volume :
- 1138
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Structure
- Publication Type :
- Academic Journal
- Accession number :
- 122008666
- Full Text :
- https://doi.org/10.1016/j.molstruc.2017.02.098