Table A.1.
Ab initio calculations at MP2/aug-cc-pVTZ level of theory.
| Parametersa | Value | Unit | Structureb | Value | Unit |
|---|---|---|---|---|---|
| APAM | 38445.435 | MHz | R(1,2) | 1.1643 | Å |
| BPAM | 4507.167 | MHz | R(1,3) | 1.3141 | Å |
| CPAM | 4137.882 | MHz | R(3,4) | 1.0800 | Å |
| R(3,5) | 1.5102 | Å | |||
| ARAM | 38149.156 | MHz | R(5,6) | 1.0907 | Å |
| BRAM | 4803.446 | MHz | R(5,7) | 1.0907 | Å |
| CRAM | 4137.882 | MHz | R(5,8) | 1.0895 | Å |
| Dab | −3157.121 | MHz | A(1,3,4) | 115.76 | ∘ |
| A(1,3,5) | 122.45 | ∘ | |||
| θ | 5.36 | ∘ | A(4,3,5) | 121.79 | ∘ |
| ρ | 0.191 | A(3,5,6) | 110.97 | ∘ | |
| V3 | 424.709 | cm−1 | A(3,5,7) | 110.97 | ∘ |
| F | 187.903 | GHz | A(3,5,8) | 110.94 | ∘ |
| s | 30.12 | Unitless | A(6,5,7) | 108.18 | ∘ |
| A(6,5,8) | 107.82 | ∘ | |||
| ΔJ | 2.618 | kHz | A(7,5,8) | 107.82 | ∘ |
| ΔJK | 1860.255 | kHz | D(1,3,5,6) | 119.84 | ∘ |
| ΔK | −91.960 | kHz | D(1,3,5,7) | −119.84 | ∘ |
| δJ | 0.553 | kHz | D(1,3,5,8) | 0.00 | ∘ |
| δK | 5.577 | kHz | D(4,3,5,6) | −60.16 | ∘ |
| D(4,3,5,7) | 60.15 | ∘ | |||
| μa(RAM) | 1.65 | D | D(4,3,5,8) | 180.00 | ∘ |
| μb(RAM) | 0.33 | D |
Notes.
APAM, BPAM, CPAM are the rotational parameters in the principal axis frame, ARAM, BRAM, CRAM and Dab are the rotational parameters in the rho frame, V3 is the heigh of the tortional barrier, ρ, s, F and θRAM are defined in the caption of Table A.2, F is the reduced rotational constant, Δ𝒥, Δ𝒥𝒦, Δ𝒦, δ𝒥 and δ𝒦 are the centrifugal distortion constants and μa(PAM) and μb(PAM) are the dipole moment components in the a and b axes of the principal axis frame.
Bond distances, bond angles and dihedral angles of methyl ketene. Labelling followed as in the figure of Table A.2.
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