Research Article
Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile
Table 5
Comparison of torsional barriers (
) of toluene derivatives.
| Sample name | Chemical formula | (Cal/mol) | Ref. |
| o-Fluorotoluene | o-C6H4CH3F | 649.30 | [2] | o-35Chlorotoluene | o-C6H4CCl | 1328.524/1343.262d | [15, 16] | o-37Chlorotoluene | o-C6H4CCl | 1327.857/1339.976d | [15, 16] | 2,4-Difluorotoluene | C6H3CH3F2 | 583.002 ± 0.668 | [5] | o-Xylene | C6H4CH3CH3 | 1482 ± 9 | [17] | syn-o-Cresol | syn-o-C6H4CH3OH | 1883.809d | [18] | anti-o-Cresol | anti-o-C6H4CH3OH | 1053.714d | [18] | o-Tolunitrile | o-C6H4CH3CN | 533.53 ± 0.58 | [10] | | | 534.614e | [11] | | | 537.71 ± 0.10 | This work | o-Toluidine | o-C6H4CH3NH2 | 2002.3e | [6] |
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dConverted from kJ/mol to Cal/mol, econverted from cm−1 to Cal/mol.
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