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. 2014 Jan 22;4(3):763–773. doi: 10.1021/cs401023j

Table 4. Selected Bond Lengths (Å) and Angles (deg) for Intermediates and Transition States in Pathway III.

  Rh–Cγ Rh–Cβ Cγ–Cβ RhHβa Rh–B Rh–P1 Rh–P2 Rh–Ob Cβ–Hβ ObRhB CγRhP1 CγRhHβ CγRhB
TS11 2.114 2.514 1.516 2.090 2.043 2.406 2.197 3.426 1.138 88.07 155.71 63.58 111.04
Im11 2.097 2.433 1.507 2.018 2.036 2.384 2.229 4.096 1.163 83.08 155.69 65.50 109.14
TS12 2.257 2.337 1.409 1.629 2.036 2.285 2.368   1.738   157.37 83.03 111.22
Im12 2.451 2.422 1.375 1.578 2.031 2.246 2.435   2.284   161.13 97.53 109.53
TS13 2.147 2.963 1.556 2.943 2.076 2.202 2.203 2.345 1.095 159.43 134.88 49.42 74.80
Im13 2.097 2.480 1.522 2.109 2.039 2.199 2.416 2.369 1.135 163.46 93.10 64.00 92.36
TS14 2.248 2.293 1.417 1.616 2.043 2.345 2.308 2.385 1.683 167.84 90.41 82.85 90.08
Im14 2.490 2.395 1.373 1.576 2.044 2.418 2.253 2.357 2.374 166.74 82.14 101.08 89.13
TS15 2.190 2.419 1.538 2.035 2.087 2.329 2.204 4.082 1.147 95.98 158.61 64.38 58.96
a

RhHβ denotes the distance of Rh to Hβ;

b

O denotes the carbonyl oxygen atom of the substrate.