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4723666 
Journal Article 
Theoretical Study on Synthesis of Sylvestrene by Cyclodimerization of Isoprene: Asynchronous Concerted Mechanism of Diels-Alder Reaction 
Wang, CM; Chen, Y; Liu, Z; Chen, YK; Han, J; Miao, MM; Cao, H 
2014 
Yes 
Asian Journal of Chemistry
ISSN: 0970-7077
EISSN: 0975-427X 
26 
4 
1019-1026 
WOS:000332385200017 
Computations on Diels-Alder cycloadditions of sylvestrene from isoprene monomers reveal asynchronous concerted transition structures. The hardness profiles along the intrinsic reaction coordinate present a minimum shift with respect to the transition states. The densities of HOMO and LUMO can explain why the first new bond is formed at the end of double bonds of two isoprenes. All adducts are stereoisomers with similar energies. The asynchronous degree of the endo addition reaction involved in cis-isoprene as dienophile is greater and its potential energy barrier, 10 kJ/mol, is lower than that of any other reaction pathways. 
Diels-alder reaction; Isoprene; Asynchronous concerted reaction; Hardness; Sylvestrene