Open Access
Table 1.
Experimental and theoretical molecular constants of phenalene.
| Parameter | TMC-1 | Lab | TMC-1+Lab | Theorya |
|---|---|---|---|---|
| A/MHz | 1108.1199(12)b | 1108.12409(26) | 1108.12404(29) | 1108.6 |
| B/MHz | 1067.81464(72) | 1067.81150(22) | 1067.81175(23) | 1067.3 |
| C/MHz | 545.85572(15) | 545.85649(12) | 545.85613(11) | 545.6 |
| ΔJ/Hz | 19.10(63) | [19.18] | 20.21(27) | 19.18 |
| ΔJK/Hz | −29.5(13) | [−29.26] | −31.30(64) | −29.26 |
| ΔK /Hz | 12.20(70) | [11.94] | 13.07(38) | 11.94 |
| δJ/Hz | [−0.237]c | [−0.237] | [−0.237] | −0.237 |
| δK/Hz | [−20.56] | [−20.56] | [−20.56] | −20.56 |
| Nt, Nf d | 267,71 | 100,55 | 367,126 | − |
| σe/kHz | 6.2 | 6.6 | 7.4 | − |
| μa,μb/D | − | − | − | 0.67,0.36 |
| κ | 0.86 | 0.86 | 0.86 | 0.85 |
| Δcf/amuÅ2 | −3.5051(9) | −3.5060(4) | −3.5054(4) | −3.1 |
(a)
Notes.Values of the rotational constants A, B, and C calculated theoretically correspond to the equilibrium rotational constants Ae, Be, and Ce.
(c)
Values in brackets were not determinable and were thus fixed to the theoretically calculated ones.
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