Condensation of β??Diester Titanium Enolates with Carbonyl Substrates: A Combined DFT and Experimental Investigation

A Marrone, A Renzetti, P De Maria…

Index: Marrone, Alessandro; Renzetti, Andrea; De Maria, Paolo; Gerard, Stephane; Sapi, Janos; Fontana, Antonella; Re, Nazzareno Chemistry - A European Journal, 2009 , vol. 15, # 43 p. 11537 - 11550

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Citation Number: 26

Abstract

Abstract The condensation of dialkyl β-diesters with various aldehydes promoted by TiCl 4 has been studied by DFT approaches and experimental methods, including NMR, IR and UV/Vis spectroscopy. Various possible reaction pathways have been investigated and their energy profiles evaluated to find out a plausible mechanism of the reaction. Theoretical results and experimental evidence point to a three-step mechanism: 1) Ti-induced ...