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An MMX Study of Benzene Isomers and the Hydrogenation Products of Benzene

We have calculated the structures, the heats of hydrogenation and the resonance energies of benzene isomers. All structures and energies were calculated by using the MMX force fields. Using PC model, the calculated structure parameters of benzene's 8 isomers are generally in good agreements with the experimental data. The heats of hydrogenation and resonance energy of benzene isomers are parallel to those experimental data and need a. systematic adjustment of 4.5 kJ/mol.

Identiferoai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-19980
Date01 March 2004
CreatorsZuo, Tianming, Huang, Thomas
PublisherDigital Commons @ East Tennessee State University
Source SetsEast Tennessee State University
Detected LanguageEnglish
Typetext
SourceETSU Faculty Works

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