Journal of Atomic and Molecular Physics

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 nameChemical formula (Cal/mol)Ref.
o-Fluorotolueneo-C6H4CH3F649.30[2]
o-35Chlorotolueneo-C6H4C Cl1328.524/1343.262d[15, 16]
o-37Chlorotolueneo-C6H4C Cl1327.857/1339.976d[15, 16]
2,4-DifluorotolueneC6H3CH3F2583.002 ± 0.668[5]
o-XyleneC6H4CH3CH31482 ± 9[17]
syn-o-Cresolsyn-o-C6H4CH3OH1883.809d[18]
anti-o-Cresolanti-o-C6H4CH3OH1053.714d[18]
o-Tolunitrileo-C6H4CH3CN533.53 ± 0.58[10]
534.614e[11]
537.71 ± 0.10This work
o-Toluidineo-C6H4CH3NH22002.3e[6]
dConverted from kJ/mol to Cal/mol, econverted from cm−1 to Cal/mol.