Quantum-chemical study of yttrium subgroup LnF 6 3− fluoride complexes

Buz’ko, V. Yu.; Chuiko, G. Yu.; Кушхов, Х. Б.

doi:10.1134/s0036023613080056

Cited by 1 publication

(2 citation statements)

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Section: Introductionmentioning

confidence: 99%

“…Obtaining information on electronic and molecular structures of REE coordination compounds with halides or organic ligands by quantum chemical methods is valuable and has been a topic of intense research. [26][27][28][29] However, it is one of the most challenging tasks for chemists to describe the characteristics of metal-ligand interactions in REE complexes. Additionally, the following challenges are often encountered: (i) obtaining air stable neat crystals, suitable for single-crystal X-ray diffraction studies, can be troublesome.…”

Section: Introductionmentioning

confidence: 99%

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Structure Elucidation of an Yttrium Diethyldithiocarbamato‐Phenanthroline Complex by X‐ray Crystallography, Solid‐State NMR, and ab‐initio Quantum Chemical Calculations

et al. 2016

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We present a structural analysis method for molecular and electronic structure of yttrium diethyldithiocarbamato‐phenanthroline complex {[Y(S2CNR2)3PHEN] with R = C2H5 and PHEN = 1,10‐phenanthroline} combining solid‐state NMR spectroscopy, XRD, and first principles DFT calculations. Replacing the Nd3+ ion with Y3+ in the reported crystal structure of [Nd(S2CNR2)3PHEN] complex generated an approximate 3D structure of the title complex. The structure was then subjected to first principles quantum chemical geometry optimisation using periodic DFT method. The quality of the method is discussed by comparing predicted and experimental powder XRD patterns. Full assignment of 13C and 15N solid‐state CP‐MAS NMR spectra as well as analyses of the principal values of the chemical shift tensors were carried out using periodic scalar relativistic DFT modelling. Spin‐orbit relativistic effects, estimated by SO‐ZORA formalism for one molecular unit, were evaluated. Finally, the X‐ray structure of the title complex was determined, which proved that the former procedure is appropriate. The most important orbital interactions were investigated by Natural Bond Orbital analysis. The isotropic shielding values for S2CN‐carbons were analysed by Natural Localised Molecular Orbital analysis. The present approach can be further extended to study other rare earth metal complexes, particularly those having similar but not yet solved crystal structures.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%