4 years ago

Investigation of the Crystal Structure, Characterization, Hirshfeld Surface, and Theoretical Study of (C6H14N)5[HP2Mo5O23]·4H2O

Investigation of the Crystal Structure, Characterization, Hirshfeld Surface, and Theoretical Study of (C6H14N)5[HP2Mo5O23]·4H2O
Ali Harchani, Amor Haddad
The synthesis of an organoammonium diphosphopentamolybdates(VI), (C6H14N)5[HP2Mo5O23]·4H2O (1), is reportet. The molecular structure and spectroscopic analysis were performed using experimental techniques like X-ray diffraction, FT-IR, and UV/Vis. The single crystal analysis of the title compound shows that the compound crystallizes in the monoclinic crystal system with space group P21/c and cell constants of a = 12.7934(2) Å, b = 14.8145(2) Å, c = 27.2637(5) Å, and β = 92.9298(14)°. The Hirshfeld surfaces and the associated 2D fingerprint plots were investigated to study the intermolecular interactions in the crystal packing and this study has confirmed that the hydrogen bonding interactions play a dominating role in the stability of crystal structure. The theoretical calculations were done using PM3 semi-empirical model and several properties were studied.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/zaac.201700315

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