Abstract
The matrix-isolation technique has been employed to measure the mid-infrared spectra of several polycyclic aromatic nitrogen heterocycles in both neutral and cationic forms. The species studied include: 7,8-benzoquinoline (C13H9N), 2-azapyrene (C15H9N), 1- and 2- azabenz[a]anthracene (C17H11N), and 1-, 2-, and 4-azachrysene (also C17H11N). The experimentally measured band frequencies and intensities for each molecule are tabulated and compared with their calculated values computed using density functional theory at the B3LYP/4-31G level. The overall agreement between experiment and theory is good, in keeping with previous investigations involving the parent aromatic hydrocarbons. Several interesting spectroscopic trends are found to accompany nitrogen substitution into the aromatic framework of these compounds. For the neutral species, the nitrogen atom produces a significant increase in the total integrated infrared intensity across the 1600−1100 cm-1 region and plays an essential role in the molecular ...
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