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Crystal Structures and Theoretical Calculation of Zn(II) and Cu(II) Supramolecular Complexes Based on Macrocyclic Triamine Ligand 1,4,7‐Triazacyclodecane (tacd)
Author(s) -
Guo Hui,
Zhu HaiYan,
He XianLing,
Su ZhenPing,
Li Jun,
Zhang FengXing
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790144
Subject(s) - chemistry , supramolecular chemistry , crystallography , hydrogen bond , ligand (biochemistry) , thermogravimetric analysis , single crystal , crystal structure , metal , crystal (programming language) , ion , metal ions in aqueous solution , molecule , organic chemistry , biochemistry , computer science , programming language , receptor
Two supramolecular complexes [Zn(tacd) 2 ](C 6 H 8 O 4 )·6H 2 O ( 1 ) and [Cu(tacd) 2 ]Cl 2 ·4H 2 O ( 2 ) were synthesized and characterized by elemental analysis, IR spectra, TGA and single‐crystal X‐ray diffraction analysis. The crystal structure showed that the metal ions in complexes 1 and 2 had similar coordination circumstance. But for the complex 2 , it formed a novel two‐dimensional supramolecular network with 12‐membered rings and four‐membered rings via hydrogen bond interaction. The thermal gravimetric analyses indicated that the two complexes had similar steps of weight‐loss. On the basis of experiment, the two complexes were calculated by DFT‐B3LYP/6‐31G(d) in Gaussian 03. The results of calculation are in good agreement with the experiment.