Table 1 Some important structure parameters of the carbene gold (I) catalyst 1 obtained by calculation and experimenta.

From: Friedel-Crafts Reaction of N,N-Dimethylaniline with Alkenes Catalyzed by Cyclic Diaminocarbene-Gold(I) Complex

 

Exp.b

Calc.

CE (%)c

C1-Au

1.987

2.013 [2.013]

1.3 [1.3]

C1-N1

1.329

1.352 [1.342]

1.7 [1.0]

C1-N2

1.375

1.382 [1.375]

0.5 [0.0]

C2-N2

1.470

1.481 [1.472]

0.7 [0.1]

C3-N2

1.488

1.487 [1.479]

−0.1 [−0.6]

C4-N1

1.491

1.506 [1.491]

1.0 [0.0]

C5-N1

1.449

1.455 [1.446]

0.4 [−0.2]

C2-C6

1.516

1.532 [1.528]

1.1 [0.8]

C3-C8

1.537

1.549 [1.543]

0.8 [0.4]

C7-C8

1.532

1.557 [1.551]

1.6 [1.2]

∠N1C1N2

116.5

115.4 [115.6]

−0.9 [−0.8]

∠C1N2C2

117.5

117.7 [117.6]

0.2 [0.1]

∠C1N1C4

123.7

123.3 [124.1]

−0.3 [0.3]

∠C1N1C5

120.9

121.3 [120.6]

0.3 [0.2]

∠N2C2C6

106.0

105.3 [105.4]

−0.7 [0.6]

∠C2C6C4

104.4

104.2 [104.2]

−0.2 [−0.2]

  1. aBond length in Å and angles in degree obtained by B3LYP [M06-2X] method; bref.33; cCE: Calculation Error = (Calc. − Exp.)/Exp. *100%.
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