《TABLE I Theoretical spectroscopic parameters(CAM-B3LYP-D3BJ/aug-cc-pVTZ)of the three EAs.》

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《乙基苯胺的转动光谱及分子结构（英文）》

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Two，three，and two stationary points were found to locate on the potential energy surfaces of 2-EA，3-EA and 4-EA，respectively.The geometries and relative energies（?E and?E0in cm-1）of theoretically predicted minima of the EAs are shown in FIG.1.The global minima（I）of all EAs have similar configurations of the ethyl group tilted out of the phenyl ring plane.Plausible conformers having all heavy atoms within the plane lie much higher in energies.Theoretical spectroscopic parameters，including rotational and quadrupole coupling constants and electric dipole moment components of EAs are reported in Table I.