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Investigation of the Crystal Structure, Characterization, Hirshfeld Surface, and Theoretical Study of (C 6 H 14 N) 5 [HP 2 Mo 5 O 23 ]·4H 2 O
Author(s) -
Harchani Ali,
Haddad Amor
Publication year - 2017
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201700315
Subject(s) - monoclinic crystal system , crystallography , crystal structure , hydrogen bond , intermolecular force , crystal (programming language) , single crystal , chemistry , materials science , molecule , organic chemistry , computer science , programming language
The synthesis of an organoammonium diphosphopentamolybdates(VI), (C 6 H 14 N) 5 [HP 2 Mo 5 O 23 ] · 4H 2 O ( 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 P 2 1 / 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.