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Modelling and structrual optimizations of rare earth coordination: First principles calculations
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0001-9577-6845
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.
Luleå University of Technology, Department of Civil, Environmental and Natural Resources Engineering, Chemical Engineering.ORCID iD: 0000-0003-1067-7990
University of Oulu.
2013 (English)Conference paper, Poster (with or without abstract) (Other academic)
Abstract [en]

An approximate 3D structure for the yttrium diethyldithiocarbamato-phenanthroline complex 1, obtained by manually replacing the Nd3+ ion with Y3+ion of the reported crystal structure for neodymium diethyldithiocarbamato-phenanthroline complex 2 followed by DFT geometry optimization using periodic boundary conditions with dispersion corrected functional, has been compared with DFT optimized structure for 1. The quality of the method is discussed by comparing predicted PXRD pattern, high resolution solid state 13C and 15N CP/MAS NMR data and calculated chemical shift tensor eigenvalues for optimized structures for 1 and 2. We have observed an excellent agreement between the ‘modeled’ and experimental structures. Finally, to take into account the relativistic effects on NMR shielding calculations, we have employed the zeroth-order regular approximation (ZORA) formalism using Slater-type orbital (STO) basis sets implemented in Amsterdam Density Functional (ADF) package. The present approach can be further extended to study other complexes of rare earth metals in general, particularly those having similar crystal structure.

Place, publisher, year, edition, pages
2013.
National Category
Physical Chemistry
Research subject
Chemistry of Interfaces
Identifiers
URN: urn:nbn:se:ltu:diva-32282Local ID: 6bbd6e8f-7ccb-4c98-8165-0fd0eb0d9ea7OAI: oai:DiVA.org:ltu-32282DiVA, id: diva2:1005516
Conference
Winter School in Theoretical Chemistry : 16/12/2013 - 19/10/2014
Note
Godkänd; 2013; 20141024 (vasgow)Available from: 2016-09-30 Created: 2016-09-30 Last updated: 2018-06-05Bibliographically approved

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http://www.chem.helsinki.fi/Info/WinterSchool/WS2013_book.pdf

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Gowda, VasanthaLarsson, Anna-CarinAntzutkin, Oleg

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