• Corpus ID: 91555296

Synthesis and Quantumchemical Study on Hf(SO 4 ) 2 (H 2 O) 4 and Hf(SeO 4 ) 2 (H 2 O) 4 Complexes

@inproceedings{Yankova2014SynthesisAQ,
  title={Synthesis and Quantumchemical Study on Hf(SO 4 ) 2 (H 2 O) 4 and Hf(SeO 4 ) 2 (H 2 O) 4 Complexes},
  author={Rumyana Yankova and Svetlana Genieva and Nenko Halachev and Ginka Dimitrova},
  year={2014},
  url={https://api.semanticscholar.org/CorpusID:91555296}
}

• R. Yankova, S. Genieva, +1 author G. Dimitrova
• Published 2014
• Chemistry, Materials Science

Using hydrothermal synthesis Hf(SO4)2(H2O)4 and Hf(SeO4)2(H2O)4 complexes were obtained, which were characterized by X-ray and thermo-gravimetric analysis. The geometric and electronic structure parameters were calculated with the Density Functional Theory at the B3LYP level with 6-31G(d) basis set for H, O, S, Se and LANL2DZ for Hf in gas phase. The bond orders of the complexes were determined. HOMO-LUMO energies and calculated structures are shown. The key role in the LUMO play the d-atomic… 

Using hydrothermal synthesis Hf(SO4)2(H2O)4 and Hf(SeO4)2(H2O)4 complexes were obtained, which were characterized by X-ray and thermo-gravimetric analysis. The geometric and electronic structure parameters were calculated with the Density Functional Theory at the B3LYP level with 6-31G(d) basis set for H, O, S, Se and LANL2DZ for Hf in gas phase. The bond orders of the complexes were determined. HOMO-LUMO energies and calculated structures are shown. The key role in the LUMO play the d-atomic orbitals of Hf(IV). The data obtained for the selenate are reported for a first time.