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Structural investigations of rare earth dialkyl dithiocarbamate complexes: solid-state NMR, X-ray diffraction and DFT calculation studies
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Sustainable Process Engineering.ORCID iD: 0000-0003-1067-7990
University of Oulu.
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2013 (English)Conference paper, Poster (with or without abstract) (Other academic)
Abstract [en]

In this study, we made an attempt to qualitatively study the structures of few rare earth metal complexes by employing solid state NMR, X-Ray Diffraction, and preliminary DFT calculations. High resolution 13C and 15N solid state CP/MAS NMR spectra were recorded for six diamagnetic polycrystalline rare earth dialkyldithiocarbamates of the general formula [(RE2S2CNR2)3 PHEN] (where RE=La or Y, R=C2H5, C3H7, and i-C3H7) [1]. Different isotropic 13C and 15N chemical shifts for the three dialkyldithiocarbamato groups were observed. Regulacio et al. (2005) inferred that irrespective of the alkyl chains, rare earth complexes of dialkyldithiocarbamates and phenanthroline (3:1) ligands always crystallize in a monoclinic system with a space P21/c group. However, comparative analysis of solid state 13C/15N CPMAS spectra of polycrystalline yttrium and lanthanum diethyldithiocarbamate complexes shows the presence of significant differences, indicating structural variations of these complexes. Also, quite different X-Ray diffraction powder pattern was observed for the above two complexes. Finally, the computational geometry optimization of Y and La complexes, followed by the preliminary calculation of 13C and 15N chemical shifts and shielding contributions with the ADF program [2], found to be very near to the experimental results.

Place, publisher, year, edition, pages
2013.
Keyword [en]
Rare earth dithiocarbamate complexes, DFT calculations, Chemistry - Inorganic chemistry
Keyword [sv]
Kemi - Oorganisk kemi
National Category
Physical Chemistry Computational Mathematics
Research subject
Chemistry of Interfaces; Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-34225Local ID: 85bedb88-efe0-4306-ac0a-9c13ada33fb4OAI: oai:DiVA.org:ltu-34225DiVA: diva2:1007475
Conference
NMR Symposium : 12/06/2013 - 14/06/2013
Note
Godkänd; 2013; Bibliografisk uppgift: [1] Regulacio MD, Tomson N, Stoll SL. Chemistry of materials, 2005, 17(12), 3114-3121. [2] Te Velde G, Bickelhaupt FM, Baerends EJ, et al. Journal of Computational Chemistry, 2001, 22(9), 931-967. ; 20130615 (vasgow)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2017-10-19Bibliographically approved

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