Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands
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2013
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A new hexadentate chromium(III) complex, Na[Cr(1,3-pd3ap)]center dot 3H(2)O, containing an unsymmetrical edta-type ligand, the 1,3-propanediamine-N,N,N'-triacetate-N'-3-propionate ion (1,3-pd3ap), has been prepared, chromatographically separated and characterized. Only one [trans(O-5)] of the two possible geometrical isomers was isolated. In this isomer the two five-membered glycinate rings (R rings) occupy trans-axial sites, while the one glycinate ring and one beta-alaninate ring lie in the equatorial plane with the two diamine nitrogens (G rings). This result confirms the assignment made on the basis of Density Functional Theory (OFT), IR and UV-Vis spectral data analyses. The spectral data and electronic transition assignment, DFT-NBO, Ligand Field DFT and extensive strain analysis are discussed by a comparison with those of other [Cr(edta-type)](-) complexes of known configurations. The stoichiometry and stability of the complexes formed between the chromium(III) ion and 1,3-propa...nediamine-N,N,N'-triacetic-N'-propionic acid (H(4)1,3-pd3ap) were determined in aqueous solution by potentiometry at 25 degrees C and 0.1 M NaCl ionic strength. The existence of Cr(HnL), n = 0,1, 2 and 3 type complexes were verified. The formation of the Cr(OH)L complex was observed at higher pH values. The concentration distribution diagrams of the complexes were evaluated.
Ključne reči:
Synthesis / Chromium(III) complexes / Equilibria / Stability constants / Ligand field / Density Functional Theory / NBOIzvor:
Polyhedron, 2013, 55, 131-143Izdavač:
- Oxford : Pergamon-Elsevier Science Ltd
Finansiranje / projekti:
DOI: 10.1016/j.poly.2013.02.079
ISSN: 0277-5387
WoS: 000319245700019
Scopus: 2-s2.0-84875931191
Institucija/grupa
IHTMTY - JOUR AU - Matović, Zoran AU - Jeremić, Marija S. AU - Jelić, Ratomir AU - Zlatar, Matija AU - Jakovljević, Ivan Ž. PY - 2013 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/1329 AB - A new hexadentate chromium(III) complex, Na[Cr(1,3-pd3ap)]center dot 3H(2)O, containing an unsymmetrical edta-type ligand, the 1,3-propanediamine-N,N,N'-triacetate-N'-3-propionate ion (1,3-pd3ap), has been prepared, chromatographically separated and characterized. Only one [trans(O-5)] of the two possible geometrical isomers was isolated. In this isomer the two five-membered glycinate rings (R rings) occupy trans-axial sites, while the one glycinate ring and one beta-alaninate ring lie in the equatorial plane with the two diamine nitrogens (G rings). This result confirms the assignment made on the basis of Density Functional Theory (OFT), IR and UV-Vis spectral data analyses. The spectral data and electronic transition assignment, DFT-NBO, Ligand Field DFT and extensive strain analysis are discussed by a comparison with those of other [Cr(edta-type)](-) complexes of known configurations. The stoichiometry and stability of the complexes formed between the chromium(III) ion and 1,3-propanediamine-N,N,N'-triacetic-N'-propionic acid (H(4)1,3-pd3ap) were determined in aqueous solution by potentiometry at 25 degrees C and 0.1 M NaCl ionic strength. The existence of Cr(HnL), n = 0,1, 2 and 3 type complexes were verified. The formation of the Cr(OH)L complex was observed at higher pH values. The concentration distribution diagrams of the complexes were evaluated. PB - Oxford : Pergamon-Elsevier Science Ltd T2 - Polyhedron T1 - Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands VL - 55 SP - 131 EP - 143 DO - 10.1016/j.poly.2013.02.079 ER -
@article{ author = "Matović, Zoran and Jeremić, Marija S. and Jelić, Ratomir and Zlatar, Matija and Jakovljević, Ivan Ž.", year = "2013", abstract = "A new hexadentate chromium(III) complex, Na[Cr(1,3-pd3ap)]center dot 3H(2)O, containing an unsymmetrical edta-type ligand, the 1,3-propanediamine-N,N,N'-triacetate-N'-3-propionate ion (1,3-pd3ap), has been prepared, chromatographically separated and characterized. Only one [trans(O-5)] of the two possible geometrical isomers was isolated. In this isomer the two five-membered glycinate rings (R rings) occupy trans-axial sites, while the one glycinate ring and one beta-alaninate ring lie in the equatorial plane with the two diamine nitrogens (G rings). This result confirms the assignment made on the basis of Density Functional Theory (OFT), IR and UV-Vis spectral data analyses. The spectral data and electronic transition assignment, DFT-NBO, Ligand Field DFT and extensive strain analysis are discussed by a comparison with those of other [Cr(edta-type)](-) complexes of known configurations. The stoichiometry and stability of the complexes formed between the chromium(III) ion and 1,3-propanediamine-N,N,N'-triacetic-N'-propionic acid (H(4)1,3-pd3ap) were determined in aqueous solution by potentiometry at 25 degrees C and 0.1 M NaCl ionic strength. The existence of Cr(HnL), n = 0,1, 2 and 3 type complexes were verified. The formation of the Cr(OH)L complex was observed at higher pH values. The concentration distribution diagrams of the complexes were evaluated.", publisher = "Oxford : Pergamon-Elsevier Science Ltd", journal = "Polyhedron", title = "Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands", volume = "55", pages = "131-143", doi = "10.1016/j.poly.2013.02.079" }
Matović, Z., Jeremić, M. S., Jelić, R., Zlatar, M.,& Jakovljević, I. Ž.. (2013). Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands. in Polyhedron Oxford : Pergamon-Elsevier Science Ltd., 55, 131-143. https://doi.org/10.1016/j.poly.2013.02.079
Matović Z, Jeremić MS, Jelić R, Zlatar M, Jakovljević IŽ. Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands. in Polyhedron. 2013;55:131-143. doi:10.1016/j.poly.2013.02.079 .
Matović, Zoran, Jeremić, Marija S., Jelić, Ratomir, Zlatar, Matija, Jakovljević, Ivan Ž., "Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands" in Polyhedron, 55 (2013):131-143, https://doi.org/10.1016/j.poly.2013.02.079 . .