An MMX Study of Benzene Isomers and the Hydrogenation Products of Benzene
Document Type
Article
Publication Date
3-1-2004
Description
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.
Citation Information
Zuo, Tianming; and Huang, Thomas. 2004. An MMX Study of Benzene Isomers and the Hydrogenation Products of Benzene. Journal of Theoretical and Computational Chemistry. Vol.3(1). 23-30. https://doi.org/10.1142/S0219633604000830 ISSN: 0219-6336