Electronic Supplementary Information for Dalton Transactions
Paper b412455c
Click on a link to retrieve supplementary data submitted for this article:
Crystal structure data
(CIF format, 52 KB)
Synthesis procedure and ORTEP drawing for compound 2. Comparison of structural parameters computed from different basis sets (6-311+G) and 6-311++G**); and exchange–correlation functionals (OLYP and B3LYP)
(DOC format, 97 KB)
DFT optimized geometry for [CpTi(OC
6
H
2
Me
2
-2,6-Br-4)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for [CpTi(OC
6
H
2
Me
2
-2,6-Br-4)Me
2
] (OLYP_6311+G)
(MOL2 format, 3 KB)
DFT optimized geometry for [CpTi(OC
6
H
3
Pr
i
2
-2,6)Me
2
] (OLYP_6311+G)
(MOL2 format, 3 KB)
DFT optimized geometry for [CpTi(OC
6
H
3
Me
2
-2,6)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for [CpTi(OC
6
H
3
Me
2
-2,6)Me
2
] (OLYP_6311+G)
(MOL2 format, 4 KB)
DFT optimized geometry for distal [CpTi(SC
6
H
3
Pr
i
3
-2,4,6)Me
2
] (OLYP_6311+G)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal [CpTi(SC
6
H
3
Pr
i
3
-2,4,6)Me
2
] (OLYP_6311+G)
(MOL2 format, 3 KB)
DFT optimized geometry for distal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for distal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (B3LYP_6311+G)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (OLYP_6311++Gss)
(MOL2 format, 4 KB)
DFT optimized geometry for distal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal to distal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] transition state (B3LYP_6311++Gss)
(MOL2 format, 3 KB)
DFT optimized geometry for proximal to distal [CpTi(SC
6
H
3
Me
3
-2,4,6)Me
2
] transition state (OLYP_6311+G)
(MOL2 format, 3 KB)