Table 1 Comparison of selected computed vibrational frequencies and C–X–C bond angles of dimethyl halonium ions [Me2X]+ (X = F, Cl, Br, I) and double-norbornyl type halonium ions [DNTX]+ (C2v symmetry) at def2-TZVPP/B3LYP level of theory.

From: Structural proof of a [C–F–C]+ fluoronium cation

  

νs (cage)

νs (C–X–C)

νas (cage)

νas (C–X–C)

<(C–X–C)

[DNTF]+

724 (6)

488 (6)

588 (29)

304 (34)

115°

[DNTCl]+

711 (11)

386 (4)

657 (22)

313 (3)

98°

[DNTBr]+

710 (15)

368 (4)

651 (19)

253 (2)

92°

[DNTI]+

709 (18)

365 (3)

649 (14)

234 (1)

86°

  

νs (C–X–C)

δ (C–X–C)

νas (C–X–C)

 

<(C–X–C)

[Me2F]+

659 (12)

264 (1)

677 (100)

 

121°

[Me2Cl]+

561 (41)

228 (1)

604 (100)

 

105°

[Me2Br]+

500 (55)

187 (4)

517 (100)

 

101°

[Me2I]+

470 (41)

160 (3)

484 (52)

 

98°

  1. Frequencies are given in cm−1. Relative intensities are given in brackets.
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