sp3 C-H and sp2 C-H Agostic Ruthenium Complexes: A Combined Experimental and Theoretical Study

Milko E. van der Boom,* Mark A. Iron, Onur Atasoylu, Linda J. W. Shimon, Haim Rozenberg, Yehoshoa Ben-David, Leonid Konstantinovski, Jan M. L. Martin* and David Milstein*

Inorganica Chimica Acta 357, 1854-1864 (2004) (special issue in honor of Prof. Helmut Werner's 70th birthday).

DOI: 10.1016/j.ica.2003.11.014

Supporting Information

X-Ray Structures

Complex 2: .cif file structure factors

Complex 3: .cif file structure factors

Below are the calculated structures (mPW1k/SDD) of the various complexes and transition states. Each is given is two formats, .xyz and chime. The latter allows one to view the structures in you web browser provided the chime plugin has been installed. For more information about the chime plugin see here.

text file of all calculated structures

2* xyz chime

3* xyz chime

3' xyz chime

3" xyz chime

10*-4* xyz chime

10* xyz chime

4* xyz chime