Structural and vibrational analyses of t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene |
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| Institution: | 1. Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992, Russian Federation;2. Chemistry Department, Philadelphia College of Textiles & Science, Philadelphia, PA 19144, USA;3. Service de Chimie Quantique et de Photophysique (Atomes, Molécules et Atmosphères), Faculté des Sciences, CP 160/09, Université Libre de Bruxelles, 50, av. F.-D. Roosevelt, B-1050 Brussels, Belgium;4. Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow 119992, Russian Federation |
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| Abstract: | An analysis of the results of the fluorescence spectrum investigation of all-trans-deca-1,3,5,7,9-pentaene and t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene in an n-decane matrix B.E. Kohler, V. Terpougov, J. Chem. Phys. 108 (1998) 9586–9593] has been performed using scaled quantum mechanical force field (SQM-FF) methodology at the HF/6-31G level. The measured vibronic wavenumbers were assigned taking into account the results of quantum-chemical predictions of the vibrational spectra for all-trans-deca-1,3,5,7,9-pentaene and t,C,t,T,t,T,t-deca-1,3,5,7,9-pentaene. Results from additional calculations at the MP2(FC)/aug-cc-pVDZ and B3LYP/6-311++G(d,p) levels are also reported. |
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