Cycloaddition Reactions of Metalloaromatic Complexes of Iridium and Rhodium: A Mechanistic DFT Investigation

Mark A. Iron, Jan M.L. Martin* and Milko E. van der Boom*

Journal of the American Chemical Society, ASAP.

Supporting Information

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.

5C+ xyz chime

5C xyz chime

5C^ xyz chime

5O+ xyz chime

5O xyz chime

5O^ xyz chime

5S+ xyz chime

5S xyz chime

5S^ xyz chime

6Ca+-7Ca+ xyz chime

6Ca+-8Ca+ xyz chime

6Ca+ xyz chime

6Ca-7Ca xyz chime

6Ca-8Ca xyz chime

6Ca xyz chime

6Ca^-7Ca^ xyz chime

6Ca^-8Ca^ xyz chime

6Ca^ xyz chime

6Co+-7Co+ xyz chime

6Co+-8Co+ xyz chime

6Co+ xyz chime

6Co-7Co xyz chime

6Co-8Co xyz chime

6Co xyz chime

6Co^-7Co^ xyz chime

6Co^-8Co^ xyz chime

6Co^ xyz chime

6Cs+-7Cs+ xyz chime

6Cs+-8Cs+ xyz chime

6Cs+ xyz chime

6Cs-7Cs xyz chime

6Cs-8Cs xyz chime

6Cs xyz chime

6Oa+-7Oa+ xyz chime

6Oa+-8Oa+ xyz chime

6Oa+ xyz chime

6Oa-7Oa xyz chime

6Oa-8Oa xyz chime

6Oa xyz chime

6Oa^-7Oa^ xyz chime

6Oa^-8Oa^ xyz chime

6Oa^ xyz chime

6Oo+-7Oo+ xyz chime

6Oo+-8Oo+ xyz chime

6Oo+ xyz chime

6Oo-7Oo xyz chime

6Oo-8Oo xyz chime

6Oo xyz chime

6Os+-7Os+ xyz chime

6Os+-8Os+ xyz chime

6Os+ xyz chime

6Os-7Os xyz chime

6Os-8Os xyz chime

6Os xyz chime

6Sa+-7Sa+ xyz chime

6Sa+-8Sa+ xyz chime

6Sa+ xyz chime

6Sa-7Sa xyz chime

6Sa-8Sa xyz chime

6Sa xyz chime

6Sa^-7Sa^ xyz chime

6Sa^-8Sa^ xyz chime

6Sa^ xyz chime

6So+-7So+ xyz chime

6So+-8So+ xyz chime

6So+ xyz chime

6So-7So xyz chime

6So-8So xyz chime

6So xyz chime

6Ss+-7Ss+ xyz chime

6Ss+-8Ss+ xyz chime

6Ss+ xyz chime

6Ss-7Ss xyz chime

6Ss-8Ss xyz chime

6Ss xyz chime

7Ca+ xyz chime

7Ca xyz chime

7Ca^ xyz chime

7Co+ xyz chime

7Co xyz chime

7Co^ xyz chime

7Cs+ xyz chime

7Cs xyz chime

7Oa xyz chime

7Oa^ xyz chime

7Oo+ xyz chime

7Oo xyz chime

7Os+ xyz chime

7Os xyz chime

7Sa+ xyz chime

7Sa xyz chime

7Sa^ xyz chime

7So+ xyz chime

7So xyz chime

7Ss+ xyz chime

7Ss xyz chime

8Ca+ xyz chime

8Ca xyz chime

8Ca^ xyz chime

8Co+ xyz chime

8Co xyz chime

8Co^ xyz chime

8Cs+ xyz chime

8Cs xyz chime

8Oa+ xyz chime

8Oa xyz chime

8Oa^ xyz chime

8Oo+ xyz chime

8Oo xyz chime

8Os+ xyz chime

8Os xyz chime

8Sa+ xyz chime

8Sa xyz chime

8Sa^ xyz chime

8So+ xyz chime

8So xyz chime

8Ss+ xyz chime

8Ss xyz chime

9C xyz chime

9O xyz chime

9S xyz chime

10Ca xyz chime

10Co xyz chime

10Cs xyz chime

10Oa xyz chime

10Oo xyz chime

10Os xyz chime

10Sa xyz chime

10So xyz chime

10Ss xyz chime