Vijaya, R ; Sastry, G. Narahari (2002) A theoretical study of intramolecular Diels–Alder reactions, diene–(CH2)n–dienophile (n=1, 2, 3 and 4) Journal of Molecular Structure: Theochem, 618 (3). pp. 201-208. ISSN 0166-1280
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0166-1280(02)00405-0
Abstract
Quantum chemical calculations at the hybrid density functional, B3LYP/6-31G∗ and the semiempirical PM3 levels were performed on model intramolecular systems where the diene and dienophile are linked by the hydrocarbon spacer, –(CH2)n–. Six of the possible reaction pathways; namely one concerted and two stepwise each for the cis- and trans-cycloadditions are considered. All the stationary points on the potential energy surface were identified and characterized by frequency calculations at PM3 level. The study establishes that the concerted mechanism prevails over the stepwise even in the presence of the structural constrains imposed by varying intervening spacer chain lengths.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| Keywords: | Diels–Alder Reaction; Concerted Mechanism; Stepwise Mechanism; Theoretical Studies; Semiempirical; Density Functional Theory |
| ID Code: | 106489 |
| Deposited On: | 28 Jul 2017 09:43 |
| Last Modified: | 28 Jul 2017 09:43 |
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