Table 3 Comparison of D-isotopic ratios of experimental and theoretical vibrational wavenumbers of propargyl cations.

From: Direct IR Absorption Spectra of Propargyl Cation Isolated in Solid Argon

Mode

Line position/cm−1

Isotopic ratioa

H2C3H+

D2C3D+

Predictionb

Ne matrix

Ar matrix

v 1

3195.3

2487.3

0.7768

 

0.7784

v 2

3000.6

2201.0

0.7304

 

0.7335

v 3

2075.2

1942.1

0.9352

0.9399

0.9368

v 4

1433.2

1191.7

0.8327

 

0.8315

v 5

1140.6

938.7

0.8315

 

0.8330

v 6

1105.2

891.3

0.8012

 

0.8065

v 9

3063.4

2301.9

0.7458

 

0.7514

v 11

606.8

—

0.7765

 

—

Ref

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This work

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  1. aThe ratio of the wavenumber of the deuterium isotopic species to that of H2C3H+.
  2. bTheoretical values predicted using B3LYP/aug-cc-pVTZ.
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