Density-functional computation of (99)Tc NMR chemical shifts

99Tc chemical shifts of TcO4(-), TcH9(2-), TcOF5, TcO2F4(-), TcOCl4(-), Tc2(CO)10, and Tc(CO)3L3(+) (L = CO, MeCN, H2O) are computed using geometries optimized with the gradient-corrected BP86 and hybrid B3P86 density functionals, at the gauge-including atomic orbitals (GIAO), -BPW91 and -B3LYP leve...

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Publié dans:	Magnetic resonance in chemistry : MRC. - 1985. - 46 Suppl 1(2008) vom: 15., Seite S36-44
Auteur principal:	Bühl, Michael (Auteur)
Autres auteurs:	Golubnychiy, Volodymyr
Format:	Article en ligne
Langue:	English
Publié:	2008
Accès à la collection:	Magnetic resonance in chemistry : MRC
Sujets:	Journal Article Research Support, Non-U.S. Gov't Inorganic Chemicals Oxides Solvents Technetium 7440-26-8