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A HYPOTHESIS OF REACTION MECHANISMS OF SOLID STATE DIELS-ALDER REACTION VIA A CHARGE TRANSFER COMPLEX

By , M. Fajar Pradipta, Hiroto Watanabe and Mamoru Senna

Abstract

In a solid-state Diels-Alder reaction between dimethylanthracene (DMA) and p-benzoquinone (PBQ), coexistance of an electron donor acceptor complex (EDAC) was proved by using UV-Vis NIR spectra. The computed results based on Hartree Fock (HF/3-21G, HF/6-31G, HF/6-31G(d), HF/lanl2dz), and Density Functional Theory (DFT) (B3LYP/6-31G(d)) demonstrate that (1) EDAC formation is energetically favorable and, (2) apparent activation energy of the concerted pathway is lower than that of the stepwise pathway. Since the two reactant molecules in a solid state cannot generally encounter with each other in a relative orientation just in favor of the concerted mechanism, we postulated a possible participation of EDAC as an intermediate, making reorientation of the reactants and hence a concerted pathway possible.</p

Publisher: [Yogyakarta] : Fak. MIPA Universitas Gadjah Mada
Year: 2007
OAI identifier: oai:generic.eprints.org:93912/core8303
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