Molecular modeling of ring-chain equilibria for the ring-opening cross-metathesis of cis,cis-1,5-dimethyl-cycloocta-1,5-diene with ethylene at T=298.15 K |
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| Institution: | 1. Department of Bioprocess Technology, Faculty of Biotechnology and Biomolecular Sciences, Universiti Putra Malaysia, 43400 UPM Serdang, Malaysia;2. Faculty of Applied Sciences, UCSI University, 56000 Cheras, Malaysia;3. Chancellery, KDU University College, Utropolis Glenmarie, 40150 Shah Alam, Selangor, Malaysia |
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| Abstract: | The molecular modeling of ring-opening cross-metathesis of cis,cis-1,5-dimethyl-cycloocta-1,5-diene (1,5-DM-COD), cis,cis-1,6-dimethyl-cycloocta-1,5-diene (1,6-DM-COD) and cis,cis-cycloocta-1,5-diene (COD) with ethylene (ethenolysis) at T=298.15 K using the B3LYP/6-31G(d,p) level of theory reveals that ring-chain equilibrium constants are dependent on the nature of cyclic diene. The ring-chain equilibria for the ethenolysis of 1,5-DM-COD is completely shifted to the formation of monomeric 2-methyl-hexa-1,5-diene. |
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