Table 1.

Some important structure parameters of the carbene gold (I) catalyst 1 obtained by calculation and experiment^a.

	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]

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