Quantum-chemical modelling of the reactivity of charcoal surface double bonds |
| |
Authors: | D. A. Bykov A. N. Zaderko A. M. Datsyuk V. E. Diyuk V. K. Yatsimirskii V. V. Lobanov |
| |
Affiliation: | (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 |
| |
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. __________ Translated from Teoreticheskaya i éksperimental’naya Khimiya, Vol. 44, No. 1, pp. 30–34, January–February, 2008. |
| |
Keywords: | activated charcoal reactivity bromination quantum-chemical calculations double bonds |
本文献已被 SpringerLink 等数据库收录! |
|