Theoretical Study of the Diels-Alder Reaction in the Synthesis of Abietane Diterpenes

Rui Huan Du; Bai Qin Zheng; Jian Min Zhang

doi:10.4028/www.scientific.net/AMM.608-609.981

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HomeApplied Mechanics and MaterialsApplied Mechanics and Materials Vols. 608-609Theoretical Study of the Diels-Alder Reaction in...

Theoretical Study of the Diels-Alder Reaction in the Synthesis of Abietane Diterpenes

Abstract:

Density Functional Theory (DFT),at the B3LYP/6-311 G(d,p) level of theory and Moller-Plesse Theory (MP2/6-311G (d,p)) has been performed to study the mechanism, potential energy surface of the Diels-Alder reaction in the Synthesis of abietane diterpenes. The obtained results indicate that the reaction is concerted and synchronous processes. The transannular product is formed via a six-member ring transition state; yield of the endo product is higher. And finally, the enthalpie and activation energie of the reaction are given respectively. The reaction is exothermic,which accords well with experimental observation.

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Periodical:

Applied Mechanics and Materials (Volumes 608-609)

Pages:

981-984

DOI:

https://doi.org/10.4028/www.scientific.net/AMM.608-609.981

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Online since:

October 2014

Authors:

Rui Huan Du*, Bai Qin Zheng, Jian Min Zhang

Keywords:

Abietane Diterp-Enes, Density Functional Theory (B3LYP /6-311G (D, P; MP2/6-311 G (D, P), Transannular Diels-Alder Reaction

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