Quantum-chemical modelling of the reactivity of charcoal surface double bonds View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2008-02

AUTHORS

D. A. Bykov, A. N. Zaderko, A. M. Datsyuk, V. E. Diyuk, V. K. Yatsimirskii, V. V. Lobanov

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. More... »

PAGES

32-36

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11237-008-9005-1

DOI

http://dx.doi.org/10.1007/s11237-008-9005-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1005885061


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