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  • ab initio geometries  (1)
  • 1
    ISSN: 1573-4994
    Keywords: LIF excitation spectrum ; supersonic jet ; ab initio geometries ; Dushinsky effect ; intramolecular hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The laser-induced fluorescence (LIF) excitation spectrum of jet-cooled 2, 6-dicyano-3,5-dimethylaniline (DCDMA) has been measured in the spectral range of 29,750–32,250cm−1. The band origin at 29,860.8 cm−1 and as many as 250 vibrational bands have been identified in the excitation spectrum. The analysis of the excitation spectrum of DCDMA gives more than 28 vibrational modes involving aromatic ring oscillations and oscillations related to the substituent groups. DCDMA is nonplanar in the ground state, with the NH2 plane at about 9° with respect to the molecular plane (RHF/6-31G*). The singlet excited molecule is planar (CIS/6-31G*). Both CIS/6-31G* and CASPT2 calculations predict that the lowest excited state of DCDMA involves a dominant HOMO-LUMO excited configuration. The characteristic feature of the excitation spectrum of DCDMA is the presence of progressions in the low-frequency mode, 112 cm−1. The calculations suggest that this mode and some other active modes involve motions of the amino group and strongly interacting adjacent cyano substituents.
    Type of Medium: Electronic Resource
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