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
Physical Chemistry Chemical Physics. - 2005, vol. 7(8), p. 1732-1738
EnglishIn 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…