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'INDO S Calculations' in keywords Facet   Publication Year 2001  [X]
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1Author    M. Brozis3, J. R. Heldtb, J. Heldt3Requires cookie*
 Title    Experimental and Theoretical Determination of Electronic State Energies of Naphthanilides  
 Abstract    Experimental absorption spectra of a -and /3-naphthanilide derivatives in the vapour phase and in MCH solution are interpreted on basis o f calculations performed using the INDO/S-CI method. The ground state geometries have been optimised with the PM3 parameterisation method. The calculated values of the lowest triplet state T { as well as energy differences of the Tj —► Tn transitions have been compared with measured data determined from the phosphorescence and picosecond transient absorption spectra. For SQ —► Sn and T x — Tn transitions, a good agreement is noticed between the experimental and calculated energy values. An additional band observed in the total luminescence spectrum at 77 K, is interpreted as due to the emission of the double H-bonded imidol dimer formed in the excited state. -PACS: 31.70 Dk, 33.50 Dg 
  Reference    Z. Naturforsch. 56a, 841—848 (2001); received August 27 2001 
  Published    2001 
  Keywords    Naphthanilides, Absorption, INDO/S Calculations, Luminescence Spectrum 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0841.pdf 
 Identifier    ZNA-2001-56a-0841 
 Volume    56