Table 1 Structural parameters of 1 and 1·+.

From: Isolation and reversible dimerization of a selenium–selenium three-electron σ-bond

 

1 (X-ray) 43

1 (DFT)

1 ·+ (X-ray)

1 ·+ (DFT)

Se–Se (Å)

3.135(2)

3.115

2.942(1)

2.969

av Se–C (Å)

1.932(2)

1.924

1.911(2)

1.907

av∠C–Se–C (°)

98.48(8)

99.9

100.39(10)

102.2

 

95.87(8)

89.5

92.83(7)

97.2

∠Se–Se–CPh (°)

171.32(9)

171.4

100.61(7)

98.1

  1. DFT, density functional theory.
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