Journal
POLYHEDRON
Volume 139, Issue -, Pages 33-43Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.poly.2017.09.048
Keywords
Coordination compound; Quantum chemical calculations; Crystal structure; Noncovalent interaction; Absorption and emission spectra
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Funding
- RFBR [16-33-00305, 16-03-00637]
- Ministry of Education and Science of the Russian Federation (project of Joint Laboratory of Siberian Branch of the Russian Academy of Sciences)
- Ministry of Education and Science of the Russian Federation (project of Joint Laboratory of National Research Universities)
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4-Amino-2,1,3-benzothiadiazole (L) and its model complexes with Cu+, Zn2+, Ag+ and Cd2+ have been computationally investigated in order to reveal the origins of coordination preferences of this multidentate ligand. The computational description is consistent with the analysis of experimental crystal structures of the coordination compounds described earlier and of two new complexes viz. [ZnL(H2O)Cl-2] and [CdL2(H2O)(2)(NO3)(2)]. Possible coordination types of L are discussed by means of rotational hindrance of NH2 group, relative thermodynamic stability of the complexes and intramolecular interaction analysis. On the basis of our findings, molecular structure - spectral properties relationships of the complexes are revealed. The results obtained for L are compared with those obtained for 8-aminoquinoline, which is structurally similar to L and is known to form a number of metal complexes. (C) 2017 Elsevier Ltd. All rights reserved.
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