Abstract
Abstract The microwave spectra of pyrrole-3-carbonitrile, pyrrole-2-carbonitrile, and their deuterated species generated by pyrolysis of triazole[4,5- c ]pyridine, triazole[4,5- b ]pyridine, and their deuterated precursors have been observed in the frequency range from 8.0 to 40.0 GHz. We have determined the rotational and centrifugal distortion constants and the inertial defects of pyrrole-3-carbonitrile, pyrrole-2-carbonitrile, and their deuterated species in their ground vibrational states. For normal species of pyrrole-2-carbonitrile, we have extended to the determination of the constants in the excited vibrational states. The two vibrational states assigned are for the out-of-plane and the in-plane vibrational modes. The dipole moments (Debye) obtained are μ a = 4.56(27), μ b = 1.334(4), and μ total = 4.75(27). Both pyrrole-3-carbonitrile and pyrrole-2-carbonitrile are shown to be planar molecules from their inertial defects. The identification of the deuterated species allows us to clarify the pyrolysis mechanism of triazole[4,5- c ]pyridine and triazole[4,5- b ]pyridine.
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