Table 2. NLDA-optimized bond distances (in Å) and bond angles (in degrees) for (CO)5Cr=C(OH)(C2H3).

 

  Parametera

This work

Ref. b

Ref. c

d(Cr=C6)

1.993

2.03

1.99

d(Cr-C1)

1.898

1.89

1.92

d(Cr-C2)

1.893

1.89

1.93

d(Cr-C3)

1.900

1.89

1.92

d(Cr-C4)

1.893

1.89

1.93

d(Cr-C5)

1.899

1.89

1.95

d(C1-O1)

1.166

1.16

1.16

d(C2-O2)

1.169

1.16

1.16

d(C3-O3)

1.166

1.16

1.16

d(C4-O4)

1.168

1.16

1.16

d(C5-O5)

1.167

1.16

1.16

Ð (C6=CrC1)

89.9

—

—

Ð (C6=CrC2)

91.5

—

—

Ð (C6=CrC3)

89.0

—

—

Ð (C6=CrC4)

87.6

—

—

Ð (C6=CrC5)

178.5

—

—

d(C6-O6R1)

1.344

—

1.36

d(C6-R2)

1.477

1.47

1.51

 

aLabels for each atom are as depicted in Figure 2.

bOptimized geometrical parameters for 1 as reported by Gleichmann et al. [15].

cOptimized geometrical parameters for the (CO)5Cr=CMe(OMe) as reported by Ziegler et al. [25].

 

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