Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives — Unexpected FLUORAL-P Compounds —

Hiroyuki TERAMAE; Yasuko Y. MARUO; Jiro NAKAMURA

doi:10.1587/transele.E96.C.383

Special Section on Recent Progress in Molecular and Organic Devices

Theoretical Study on the Reaction Mechanism of Formation of Lutidine Derivatives — Unexpected FLUORAL-P Compounds —

Hiroyuki TERAMAE, Yasuko Y. MARUO, Jiro NAKAMURA

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Keywords: lutidine, reaction path, molecular orbital, porous glass

JOURNAL RESTRICTED ACCESS

2013 Volume E96.C Issue 3 Pages 383-384

DOI https://doi.org/10.1587/transele.E96.C.383

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Abstract

The reaction path from acetyl acetone (pentane-2,4-dione) to lutidine derivative is calculated at the HF/3-21G + ZPC level(ZPC=zero point energy correction), and MP2/6-31G(d,p) + ZPC level. As a model for porous glass, H₂Si=O and (OH)₂Si=O make chemical bonds or strong complex with FLUORAL-P that decrease the activation energy of a H₂O elimination reaction.

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