Physics – Chemical Physics
Scientific paper
Jan 2007
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007pccp....9..591m&link_type=abstract
Physical Chemistry Chemical Physics, 9, 591-595 (2007)
Physics
Chemical Physics
Scientific paper
The pure rotational spectrum of phenanthridine (C13H9N), a small polycyclic aromatic nitrogen heterocycle (PANH), has been measured from 48 to 85 GHz employing Stark modulated millimetre wave absorption spectroscopy of a supersonic rotationally cold molecular beam. Initial survey search scans were guided by rotational constants obtained through quantum chemical calculations performed at the B3LYP/cc-pVTZ level of theory. Close agreement -- to well within 1% -- is found between the calculated equilibrium and experimentally derived ground state rotational constants. From the moments of inertia a substantial negative inertial defect of Delta=-0.4688(44) amu A^2 is obtained which can be explained by the presence of several energetically low-lying out-of-plane vibrational modes. Corresponding density functional theory calculations of harmonic fundamental frequencies indeed yield four such low frequency modes with values as low as 96 cm
Brown David R.
Godfrey Peter D.
McNaughton Don
Thorwirth Sven
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