Quantum-chemical modelling of the reactivity of charcoal surface double bonds |
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| Authors: | D A Bykov A N Zaderko A M Datsyuk V E Diyuk V K Yatsimirskii V V Lobanov |
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| Institution: | (1) Taras Shevchenko Kyiv State University, Vul. Volodymyrs’ka, 60, Kyiv, 01601, Ukraine;(2) O. O. Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, Vul. Generala Naumova, 17, Kyiv, 03164, Ukraine |
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| Abstract: | LCAO MO SCF calculations using the 3-21G basis were used to study the electronic and three-dimensional structure of several
polycyclic aromatic hydrocarbons as models for the surface of activated charcoal. Localized carbon-carbon double bonds capable
of adding electrophilic reagents were found on the periphery of these molecules. The reactivity of the peripheral C=C bonds
was evaluated relative to consecutive bromination reactions of the C54H18 molecule.
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Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 44, No. 1, pp. 30–34, January–February, 2008. |
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| Keywords: | activated charcoal reactivity bromination quantum-chemical calculations double bonds |
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