The dynamic processes that the zirconocene species (C5H5)2ZrCl2 (1), (C5H4(t)Bu)2ZrCl2 (2), (C5H5)2ZrC4H4Me2 (3), and (C5H4(t)Bu)2ZrC4H6 (4) undergo in the solid state have been examined. The results of potential energy barrier calculations and packing analyses are discussed in light of the dynamic information obtained by C-13 magic angle spinning NMR spectroscopy. The potential energy barriers to reorientation of the C5H5 ligands in 1 and 3 are estimated, while the C5H4(t)Bu groups in 2 and 4 are found to be blocked in their motion. An alternative interpretation of the diene flip, detected in 3 and 4 by the NMR experiments, is put forward.
BRAGA, D., GREPIONI, F., PARISINI, E. (1991). DYNAMIC PROCESSES IN THE SOLID-STATE - DIENE FLIP AND RING REORIENTATION IN CRYSTALLINE ZIRCONOCENE COMPLEXES. ORGANOMETALLICS, 10(10), 3735-3739 [10.1021/om00056a052].
DYNAMIC PROCESSES IN THE SOLID-STATE - DIENE FLIP AND RING REORIENTATION IN CRYSTALLINE ZIRCONOCENE COMPLEXES
BRAGA, D;GREPIONI, F;PARISINI, E
1991
Abstract
The dynamic processes that the zirconocene species (C5H5)2ZrCl2 (1), (C5H4(t)Bu)2ZrCl2 (2), (C5H5)2ZrC4H4Me2 (3), and (C5H4(t)Bu)2ZrC4H6 (4) undergo in the solid state have been examined. The results of potential energy barrier calculations and packing analyses are discussed in light of the dynamic information obtained by C-13 magic angle spinning NMR spectroscopy. The potential energy barriers to reorientation of the C5H5 ligands in 1 and 3 are estimated, while the C5H4(t)Bu groups in 2 and 4 are found to be blocked in their motion. An alternative interpretation of the diene flip, detected in 3 and 4 by the NMR experiments, is put forward.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
