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
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- English
- Classification
- Chemistry
- Other electronic version
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On line supplementary material : http://www.rsc.org/suppdata/cp/b5/b500574d/
- License
- License undefined
- Identifiers
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- RERO DOC 4794
- DOI 10.1039/b500574d
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299715
