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The effect of the correlation energy on the mechanism of the Diels—Alder reaction

✍ Scribed by M. Ortega; A. Oliva; J.M. Lluch; J. Bertrán

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
333 KB
Volume
102
Category
Article
ISSN
0009-2614

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✦ Synopsis

The effect of tbc correlation energy on tbc mecbanisrn of lbc butadicnc + ethylene reaction has been studied by mans of Mbllcr-l'lesset perturbation theory. It is drown that its introduction stabi!izcs prcferenti.dly tllc asynchronous structures, thus favouring tlw a%yncltronistn of the process.

-0.376326 -0.061610 -0.437944 -0.37667 1 -0.061620 -0.438291 -0.377836 -0.06 1734 -0.439570 -0.3801 S6 -0.062260 -0.442447 -0.383262 -0.063739 -0.448002 -0.390279 -0.066609 -0.456888 -0.392993 -0.068032 -0.4610X -0.398133 -0.070893 -0.469026 -0.407577 -0.076331 -0.483908 a) IInergies in h.utrw and distances in A.

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