A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization

被引:56
作者
Tahenti, Mariem [1 ]
Gatfaoui, Sofian [1 ]
Issaoui, Noureddine [2 ]
Roisnel, Thierry [3 ]
Marouani, Houda [1 ]
机构
[1] Univ Carthage, Fac Sci Bizerte, Lab Chim Mat LR13ES08, Bizerte 7021, Tunisia
[2] Univ Monastir, Fac Sci, Lab Quantum & Stat Phys LR18ES18, Monastir 5079, Tunisia
[3] Univ Rennes, ISCR, CNRS, UMR 6226, F-35000 Rennes, France
关键词
X-ray diffraction; DFT calculations; Hirshfeld surface; AIM; IR spectroscopy; CRYSTAL-STRUCTURE; HYDROGEN; COMPOUND; DFT; CONDUCTIVITY; COMPLEXES; GEOMETRY; ATOMS; NBO;
D O I
10.1016/j.molstruc.2020.127781
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The novel complex, (2-amino-5-picolinium) tetrachlorocobaltate(II), (2A5PCoCl(4)) have been synthesized and crystallized to the monoclinic system with space group P2(1)/c and the lattice parameters obtained are a = 8.0734 (6) angstrom, b = 14.6297 (11) angstrom, c = 15.6913 (11) angstrom, beta = 103.034 (4) degrees, V = 1805.6 (2) angstrom(3) and Z = 4. His atomic arrangement can be described as an alternation of inorganic and organic layers, [CoCl4](2-) tetrahedral anions and 2-amino-5-picolinium cations are connected by bifurcated and no-bifurcated N-H center dot center dot center dot Cl and C-H center dot center dot center dot Cl hydrogen bonds. The intermolecular interactions in the crystal structure were quantified by using the three-dimensional Hirshfeld surfaces and two-dimensional fingerprint plots and interactions were analyzed by topological AIM, RDG and NBO approaches. Infrared spectrum confirms the existence of functional groups and used to gain more information of the elaborated material. The DTA/TG analyses were accomplished to inspect the thermal stability of 2A5PCoCl(4). (C) 2020 Elsevier B.V. All rights reserved.
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页数:11
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