Synthesis and DFT Defined trans (O5O6) Molecular Structure of Cs[Fe(1,3- pddadp )] · 2H2O. Strain Analysis and Spectral Assignment of the Complex |
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| Authors: | Zoran D Matovi&#; Vesna D Mileti&#; Miorad M Vasojevi&#; Milica Cvijovi&#; Svetlana &#;ur&#;i&#; and Svetlana K Belo&#;evi&#; |
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| Institution: | (1) Department of Chemistry, Faculty of Science, University of Kragujevac, Kragujevac, Serbia;(2) Faculty of Agronomy, University of Kragujevac, Čačak, Serbia |
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| Abstract: | Summary. An iron(III) complex with the hexadentate ligand 1,3-propanediamine-N,N′-diacetate-N,N′-di-3-propionate (1,3-pddadp) was prepared, chromatographically isolated as its isomer trans(O5O6)-CsFe(1,3-pddadp)] · 2H2O, and characterized. The trans(O5O6) configuration of the iron(III) compound was found to dominate and this geometry was established by means of IR spectroscopy
and Density Functional Theory (DFT). Structural data correlating the octahedral geometry of the Fe(1,3-pddadp)]− unit and an extensive strain analysis are discussed in relation to the information obtained for similar complexes. Antibacterial
activities of the free ligand and its corresponding iron(III) complex towards common Gram-negative and Gram-positive bacteria are reported as well. |
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| Keywords: | , Iron(III) complexes, Aminopolycarboxylates, DFT, Strain analysis, Antibacterial activity, |
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