Journal article

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Assessment of theoretical prediction of the NMR shielding tensor of ¹⁹⁵PtClxBr6–x²⁻ complexes by DFT calculations: experimental and computational results

  • Penka Fowe, Emmanuel Chemistry Department, University of Fribourg, Switzerland
  • Belser, Peter Chemistry Department, University of Fribourg, Switzerland
  • Daul, Claude A. Chemistry Department, University of Fribourg, Switzerland
  • Chermette, Henry Laboratoire de Chimie Physique Théorique, Université Claude Bernard Lyon-1, Villeurbanne, France
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    17.04.2005
Published in:
  • Physical Chemistry Chemical Physics. - 2005, vol. 7(8), p. 1732-1738
English In the present work, the ZORA spin–orbit Hamiltonian, in conjunction with the gauge including orbital (GIAO) method based on DFT theory has been used to calculate ¹⁹⁵Pt chemical shift of ¹⁹⁵PtCl<sub>x</sub>Br<sub>6–x</sub>²⁻ complexes. Excellent agreement with experiments has been obtained for calculations bearing on optimized geometries and all electrons triple zeta + polarization (TZP) STO... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
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On line supplementary material : http://www.rsc.org/suppdata/cp/b5/b500574d/

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Persistent URL
https://folia.unifr.ch/unifr/documents/299715
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