DFT modeling and spectroscopic study of metal–ligand bonding in La(III) complex of coumarin-3-carboxylic acid

Mihaylov, Tzvetan; Trendafilova, Natasha; Kostova, Irena; Georgieva, Ivelina; Bauer, G.

doi:10.1016/j.chemphys.2006.04.009

Cited by 53 publications

(31 citation statements)

References 40 publications

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“…In agreement with the literature data [31], the bands observed in the 1650–1330 cm −1 frequency range are due to the ν stretching vibrations of HCCA coumarin ring. The bands that are typical for the coumarin vibrations were not shifted significantly in the spectra of complexes, which indicated that the cations did not produce substantial polarization on the coumarin ring.…”

Section: Resultssupporting

confidence: 92%

“…On the basis of detailed DFT study of the vibrational behavior of , , , and species and comparison of the theoretical and experimental vibrational spectra, it was established that is bidentate bound to through the carboxylic and the carbonylic atoms. As seen from the vibrational spectra, the group is bidentate coordinated, the calculated and experimental modes for the complexes were found at very similar wavenumbers, and the assignment of the vibrational modes is in good agreement with literature data [31, 32]. …”

Section: Resultssupporting

confidence: 86%

“…However, in most of the known lanathanide complexes, the metal-ligand interaction is mainly electrostatic by nature. To help further the binding mode elucidation in the new , , and complexes of , detailed vibrational analysis was performed on the basis of comparison of experimental vibrational spectra of HCCA and its , , and complexes with those theoretically predicted by us earlier [31] as well as with literature data about related compounds. The data of the experimental FT-IR and FT-Raman spectra of HCCA and its , , and complexes are given in Table 2.…”

Section: Resultsmentioning

confidence: 99%

“…The resonances due to protons of the ligand are considerably broadened and shifted indicating complexation. The ligand shows a peak at 13.2 ppm due to the carboxylic proton [31]. This peak is absent in the spectra of the complexes due to the deprotonation of the carboxylic group.…”

Section: Resultsmentioning

confidence: 99%

“…Our previous molecular electrostatic potential (MEP) study on the preferred reactive sites of in the gas phase and in solution revealed two regions suitable for electrophilic attack and binding: between the deprotonated carboxylic and the carbonylic oxygens and between the carboxylic oxygens [31, 32]. To suggest the binding mode of HCCA, a detail theoretical and vibrational investigation based on Raman, FTIR, and DFT/B3LYP/SVP studies of HCCA, its deprotonated form , , and species, was performed.…”

Section: Resultsmentioning

confidence: 99%

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New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin‐3‐Carboxylic Acid as Antiproliferative Agents

Kostova¹,

Momekov

Stancheva

2007

Metal-Based Drugs

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New complexes of samarium(III), gadolinium(III), and dysprosium(III) with coumarin-3-carboxylic acid (HCCA) were prepared by the reaction of the ligand with respective metal nitrates in ethanol. The structures of the final complexes were determined by means of physicochemical data, elemental analysis, IR and Raman spectra. The metal-ligand binding mode in the new Ln(III) complexes of coumarin-3-carboxylic acid was elucidated. The vibrational study gave evidence for bidentate coordination of CCA− to Ln(III) ions through the carbonylic oxygen and the carboxylic oxygen atoms. The complexes were tested for antiproliferative activitiy on the chronic myeloid leukemia-derived K-562, overexpressing the BCR-ABL fusion protein. Cytotoxicity towards tumor cells was determined for a broad concentration range. The samarium salt exerted a very weak antiproliferative effect on these cells. This is in contrast to the lanthanide complexes, especially samarium complex, which exhibited potent antiproliferative activity. The present study confirms our previous observations that the lanthanide complexes of coumarins exhibit antiproliferative activity towards K-562 cell line.

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Section: Resultssupporting

confidence: 92%

Section: Resultssupporting

confidence: 86%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin‐3‐Carboxylic Acid as Antiproliferative Agents

Kostova¹,

Momekov

Stancheva

2007

Metal-Based Drugs

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Synthesis, characterization and cytotoxicity evaluation of new cerium(III), lanthanum(III) and neodymium(III) complexes

Kostova¹,

Momekov²

2007

Applied Organom Chemis

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Ligand π‐Radical Interaction with f‐Shell Unpaired Electrons in Phthalocyaninato–Lanthanoid Single‐Molecule Magnets: A Solution NMR Spectroscopic and DFT Study

Damjanović

Morita

Katoh

et al. 2015

Chemistry A European J

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The phthalocyaninato double-decker complexes [M(obPc)2 ](0) (M= Y(III) , Tb(III) , Dy(III) ; obPc=2,3,9,10,16,17,23,24-octabutoxyphthalocyaninato), along with their reduced ([M(obPc)2 ](-) [P(Ph)4 ](+) ; M=Tb(III) , Dy(III) ) and oxidized ([M(obPc)2 ](+) [SbCl6 ](-) (M=Y(III) , Tb(III) ) counterparts were studied with (1) H, (13) C and 2D NMR. From the NMR data of the neutral (i.e., with one unpaired electron in the ligands) and anionic Tb(III) complexes, along with the use of dispersion corrected DFT methods, it was possible to separate the metal-centered and ligand-centered contributions to the hyperfine NMR shift. These contributions to the (1) H and (13) C hyperfine NMR shifts were further analyzed in terms of pseudocontact and Fermi contact shifts. Furthermore, from a combination of NMR data and DFT calculations, we have determined the spin multiplicity of the neutral complexes [M(obPc)2 ](0) (M=Tb(III) and Dy(III) ) at room temperature. From the NMR data of the cationic Tb(III) complex, for which actually no experimental structure determination is available, we have analyzed the structural changes induced by oxidation from its neutral/anionic species and shown that the interligand distance decreases upon oxidation. The fast electron exchange process between the neutral and anionic Tb(III) double-decker complexes was also studied.

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DFT modeling and spectroscopic study of metal–ligand bonding in La(III) complex of coumarin-3-carboxylic acid

Cited by 53 publications

References 40 publications

New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin‐3‐Carboxylic Acid as Antiproliferative Agents

New Samarium(III), Gadolinium(III), and Dysprosium(III) Complexes of Coumarin‐3‐Carboxylic Acid as Antiproliferative Agents

Synthesis, characterization and cytotoxicity evaluation of new cerium(III), lanthanum(III) and neodymium(III) complexes

Ligand π‐Radical Interaction with f‐Shell Unpaired Electrons in Phthalocyaninato–Lanthanoid Single‐Molecule Magnets: A Solution NMR Spectroscopic and DFT Study

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