Thermoanalytical, Spectroscopic and DFT Studies of Heavy Trivalent Lanthanides and Yttrium(III) with Oxamate as Ligand
| Autor: | André Luiz Carneiro Soares do Nascimento, Massao Ionashiro, Caroline Gaglieri, Wilhan Donizete Gonçalves Nunes, O. Treu-Filho, Flávio Junior Caires, José Augusto Teixeira, Geórgia Alvim Coelho Zangaro |
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| Přispěvatelé: | Universidade Estadual Paulista (Unesp) |
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Lanthanide
Materials science Evolved gas analysis Inorganic chemistry chemistry.chemical_element Infrared spectroscopy 02 engineering and technology 010402 general chemistry DFT calculations 01 natural sciences Complexometric titration Differential scanning calorimetry Lanthanides Oxamic acid General Materials Science Thermal analysis Materials of engineering and construction. Mechanics of materials Mechanical Engineering Yttrium 021001 nanoscience & nanotechnology Condensed Matter Physics 0104 chemical sciences Thermogravimetry chemistry Mechanics of Materials TA401-492 Physical chemistry 0210 nano-technology |
| Zdroj: | Materials Research v.20 n.4 2017 Materials research (São Carlos. Online) Universidade Federal de São Carlos (UFSCAR) instacron:ABM ABC ABPOL Materials Research, Vol 20, Iss 4, Pp 937-944 (2017) Materials Research, Volume: 20, Issue: 4, Pages: 937-944, Published: 22 JUN 2017 Scopus Repositório Institucional da UNESP Universidade Estadual Paulista (UNESP) instacron:UNESP |
| ISSN: | 1516-1439 |
| Popis: | Made available in DSpace on 2018-12-11T17:34:06Z (GMT). No. of bitstreams: 0 Previous issue date: 2017-07-01. Added 1 bitstream(s) on 2019-10-09T18:32:58Z : No. of bitstreams: 1 S1516-14392017000400937.pdf: 1154166 bytes, checksum: b10750c525c49945938828d9ef9a96bd (MD5) Solid-state LnL3·nH2O complexes, where Ln stands for trivalent lanthanides (Tb to Lu) or yttrium(III) and L is oxamate (NH2COCO2-), have been synthesized. The characterization of the complexes was performed by using elemental analysis (EA), complexometric titration with EDTA, thermoanalytical techniques such as simultaneous thermogravimetry and differential scanning calorimetry (TG-DSC), evolved gas analysis (TG-FTIR), infrared spectroscopy (IR) and powder X-ray diffraction (XRPD). The results provided information about thermal behavior, crystallinity, stoichiometry, coordination sites, as well as the products released during thermal degradation of the complexes studied. Theoretical calculation of yttrium oxamate, as representative of all complexes was performed using density functional theory (DFT) for studying the molecular structure and vibrational spectrum of the investigated molecule in the ground state. The optimized geometrical parameters and theoretical vibrational spectrum obtained by DFT calculations are in good agreement with the experimental results. Faculdade de Ciências Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP Instituto de Química Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP Faculdade de Ciências Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP Instituto de Química Universidade Estadual Paulista Júlio de Mesquita Filho - UNESP |
| Databáze: | OpenAIRE |
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