Extended Data Table 2 Comparison of computed 29Si chemical shifts for silylium carborates [Alk2XSi(HCB11H5Br6)] at the scalar relativistic (1c) and at the two-component spin-orbit (2c) PBE0/x2c-TZVPall-2c level of theory.a,b

From: Isolation of halogen-substituted silylium ions

 

1c

2c

exp.

 

1c

2c

exp.

Me2FSi+

56.3

45.2

49.3

Et2FSi+

56.8

46.0

50.6

Me2ClSi+

75.3

59.6

66.2

Et2ClSi+

82.3

68.2

72.5

Me2BrSi+

89.0

55.1

62.3

Et2BrSi+

98.3

70.3

73.5

Me2ISi+

101.0

31.1

41.7

Et2ISi+

115.2

60.7

64.3

iPr2FSi+

55.0

46.8

47.0

tBu2FSi+

53.7

46.4

47.6

iPr2ClSi+

83.2

73.2

74.3

tBu2ClSi+

86.8

77.7

80.5

iPr2BrSi+

100.2

76.9

79.3

tBu2BrSi+

105.6

85.3

88.5

iPr2ISi+

118.8

70.8

78.8

tBu2ISi+

126.8

86.6

93.5

  1. aChemical shifts in ppm relative to tetramethylsilane.
  2. bConformer B of the adduct with the carborate counteranion was used (see Supplementary Fig. 12).
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