Copper complex of glycine Schiff base: In situ ligand synthesis, structure, spectral, and thermal properties

► In situ amino acid Schiff base ligand synthesis during Cu(II) complex preparation. ► Weak CO⋯π interactions govern crystal structure. ► N′-(2-furfurylidene)glycine would exist in the zwitterionic form in solid-state. ► Presence of chiral center can be crucial to obtain Schiff base in crystalline f...

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Bibliographic Details
Published in:Journal of molecular structure 2012-06, Vol.1017, p.72-78
Main Author: Trzesowska-Kruszynska, Agata
Format: Article
Language:English
Subjects:
Copper
Copper complex
COPPER COMPOUNDS
ELECTRONIC PRODUCTS
ELECTRONIC STRUCTURE
Electronics
FABRICATION
Glycine
Glycine Schiff base
In situ ligand synthesis
LIGANDS
MATHEMATICAL ANALYSIS
Molecular structure
Schiff bases
Solvent effect
spectroscopy
Synthesis
TD-DFT calculations
THERMAL PROPERTIES
X-ray diffraction
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Summary:► In situ amino acid Schiff base ligand synthesis during Cu(II) complex preparation. ► Weak CO⋯π interactions govern crystal structure. ► N′-(2-furfurylidene)glycine would exist in the zwitterionic form in solid-state. ► Presence of chiral center can be crucial to obtain Schiff base in crystalline form. The novel glycine Schiff base copper complex, [Cu(C7H6NO3)2(H2O)]·0.5H2O, has been prepared by the in situ ligand synthesis method. The compound has been characterised by solid state IR and UV–Vis spectroscopy, TGA and single crystal X-ray diffraction studies. The spin-allowed electronic transitions have been calculated with the time-dependent DFT method for an isolated complex molecule. The electronic structure calculations have been carried out for the Schiff base molecule in the gas and liquid phase at the MP2 and DFT levels of theory.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.03.003