Conformational Mobility of 4,4′-Bisdimethyl-Aminobenzophenone in the Excited State |
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| Authors: | T P Shcherban’ V M Granchak T V Sakhno O A Khakhel’ |
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| Institution: | (1) Poltava Branch, Academy of Technological Cybernetic Science of Ukraine, 1/3 Skovorody Vul., 36014 Poltava, Ukraine;(2) L. V. Pisarzhevskii Institute of Physical Chemistry, National Academy of Science of Ukraine, 31 Nauky Prospekt, 03028 Kyiv, Ukraine |
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| Abstract: | Quantum-chemical calculations on various conformational states of the molecule of Michler’s ketone have been carried out by semi-empirical and non-empirical methods (HyperChem 7.0 suite of programs and Gaussian 98). The influence of solvation on the relative levels of different orbital types and on the spin states of the molecule has been examined. The possibility of the TICT process occurring in polar media, which may have an important effect on the spectral characteristics of Michler’s ketone, has been investigated.__________Translated from Teoreticheskaya i Eksperimental’naya Khimiya, Vol. 41, No. 3, pp. 185–189, May–June, 2005. |
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| Keywords: | Michler’ s ketone the TICT process solvation energy the PM3 method |
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