Theoretical study on the reaction mechanism of formation of lutidine derivatives : unexpected FLUORAL-P compounds

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.2013 The Institute of Electronics, Information and Communication Engineers. JapanReleased on J-STAGE March 01, 201