Open Access
Table 1
Experimental parameters of 1,2-diethynylbenzene and theoretical parameters (B3LYP-D3BJ/def2-TZVPP) of 1,2-diethynylbenzene, 1,3-diethynylbenzene, and 1,4-diethynylbenzene.
| Parameter | Exp. | 1,2-DEB | 1,3-DEB | 1,4-DEB |
|---|---|---|---|---|
| A (MHz) | 2008.5542(63) | 2008.5 | 2710.9 | 5714.7 |
| B (MHz) | 1324.41824(72) | 1335.9 | 911.0 | 711.6 |
| C (MHz) | 797.88477(50) | 802.3 | 681.8 | 632.8 |
| DJ (kHz)(a) | – | 0.69 | – | – |
| DJK (kHz)(a) | – | 1.5 | – | – |
| DK (kHz)(a) | – | –2.2 | – | – |
| dJ (kHz)(a) | – | –0.28 | – | – |
| dK (kHz)(a) | – | 1.4 | – | – |
| µa/µb/µc (D) | y/n/n(b) | 0.8/0/0 | 0/0.6/0 | 0/0/0 |
| Nlines | 25 | – | – | – |
| σ (kHz)(c) | 9.1 | – | – | – |
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