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Title: Changeover from (3,4) ene cyclization to (3,5) mode under the influence of Lewis acid catalyst: A quantum mechanical study
Authors: Roy, Sukhendu
Chakrabarty, Kuheli
Gupta, Sampad Narayan
Das, Gourab Kanti
Keywords: Lewis acid;(3,4) Ene cyclization;Transition structures
Issue Date: Nov-2011
Publisher: NISCAIR-CSIR, India
Abstract: Transition structures (TSs) for the Lewis acid catalyzed ene cyclization reaction have been optimized quantum mechanically and the selectivity for the (3,5) ene cyclized product have been compared with that of (3,4) product. Analysis of the result shows that the geometric deformation of the TS produced due to the presence of Lewis acid in the environment plays a significant role in determining the selectivity of (3,5) ene product. This geometric deformation originates from the enlarged dihedral angle around the forming carbon-carbon bond in the Lewis acid catalyzed TS.
Page(s): 1637-1644
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.50B(11) [November 2011]

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