Table 1. Crystallographic and Calculateda Structures for CpxTiXy(OR)4–(x+y) Complexes.
| Ti–Cp (cent) (Å) | Ti–X (Å) | Ti–O (Å) | Ti–O–R (deg) | refs | |
|---|---|---|---|---|---|
| Cp2TiCl(OMe) (1) | 2.091 (ave) | 2.405(1) | 1.839(2) | 141.4(3) | (45) |
| Cp2TiCl(OMe) | 2.083 (ave) | 2.4215(3) | 1.8300(19) | 138.53(13) | this work |
| Cp2TiCl(OMe) | 2.111 (ave) | 2.379 | 1.844 | 136.8 | calc |
| Cp2TiCl(OEt) | 2.09 (ave) | 2.405(1) | 1.855(2) | 133.2(2) | (49) |
| Cp2TiCl(OEt) | 2.084 (ave) | 2.4044(12) | 1.858(3) | 133.3(2) | this work |
| Cp2TiCl(OEt) | 2.113 | 2.378 | 1.840 | 140.2 | calc |
| Cp2TiCl(OiPr) (2) | 2.052 (ave) | 2.4031(16) | 1.802(3) | 160.0(3) | this work |
| Cp2TiCl(OiPr) | 2.116 (ave) | 2.387 | 1.831 | 147.7 | calc |
| Cp2TiCl(OtBu) (3) | 2.103 (ave) | 2.4101(4) | 1.7864(9) | 172.48(8) | this work |
| Cp2TiCl(OtBu) | 2.130 (ave) | 2.394 | 1.800 | 168.0 | calc |
| Cp3Ti(OtBu) | 2.112 (η5) | 2.304(1) (η1-Cp) | 1.794(1) | 170.88(9) | (26f) |
| Cp3Ti(OtBu) | 2.142 (ave) | 2.366 (η1-Cp) | 1.792 | 175.5 | calc |
| Cp2TiBr(OtBu) (4) | 2.096 (ave) | 2.534(2) | 1.774(3) | 175.8(3) | this work |
| Cp2TiBr(OtBu) | 2.126 (ave) | 2.585 | 1.797 | 170.6 | calc |
| CpTiBr2(OtBu) (5) | 2.024 | 2.433(7) (ave) | 1.7274(18) | 173.95(19) | this work |
| CpTiBr2(OtBu) | 2.024 | 2.430 | 1.755 | 178.9 | calc |
a
B2PLYP/def2TZVP(Ti,Br,Cl); def2SVP(C,O,H).