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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Karcz, D. Trendafilova, N. Creaven, B. S. McCann, M. Walsh, M. Devereux, M. Georgieva, I. |
| Description | Country affiliation: Ireland Author Affiliation: Creaven BS ( Department of Science, Institute of Technology Tallaght, Dublin 24, Ireland. Bernie.Creaven@ittdublin.ie) |
| Abstract | Novel Ni(II), Co(II), Zn(II) and Mn(II) complexes of coumarin-3-carboxylic acid (HCCA) were studied at experimental and theoretical levels. The complexes were characterised by elemental analyses, FT-IR, (1)H NMR, (13)C NMR and UV-Vis spectroscopy and by magnetic susceptibility measurements. The binding modes of the ligand and the spin states of the metal complexes were established by means of molecular modelling of the complexes studied and calculation of their IR, NMR and absorption spectra at DFT(TDDFT)/B3LYP level. The experimental and calculated data verified high spin Ni(II), Co(II) and Mn(II) complexes and a bidentate binding through the carboxylic oxygen atoms (CCA2). The model calculations predicted pseudo octahedral trans-[M(CCA2)(2)(H(2)O)(2)] structures for the Zn(II), Ni(II) and Co(II) complexes and a binuclear [Mn(2)(CCA2)(4)(H(2)O)(2)] structure. Experimental and calculated (1)H, (13)C NMR, IR and UV-Vis data were used to distinguish the two possible bidentate binding modes (CCA1 and CCA2) as well as mononuclear and binuclear structures of the metal complexes. |
| ISSN | 13861425 |
| Issue Number | 1 |
| Volume Number | 84 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-12-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Coumarins Chemistry Metals Models, Chemical Quantum Theory Copper Ions Magnetic Phenomena Magnetic Resonance Spectroscopy Manganese Molecular Conformation Nickel Spectrophotometry, Infrared Spectrophotometry, Ultraviolet Zinc Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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