The kinetic of multiple heck reaction
Date of Issue2010
School of Materials Science and Engineering
This project was inspired by a publication by the Institute of Materials Research & Engineering (IMRE) which shows unexpected experimental results on multiple heck reaction of a nanocomposites, which is octavinylsilsesquioxane (OVS). The ab initio atomic scale mechanism modeling of the multiple heck reaction was done in this Final Year Project, which is supervised by Assitant Professor Su Haibin, from School of Materials Science and Engineering. To model the OVS chemical reaction which may be too complex for nowadays computational resources, we simplify it into alkenes with various substituents. More precisely, the model we use is ethylene with one hydrogen atom being substitued by CH3, Si(OH)3 and C(OH)3. In this report, a literature review for the heck reaction is briefly presented. The computational methods used for the project are explained. The results regarding to the mechanism of the multiple heck reaction as well as the possibility of multiple heck reaction for each subsitutent are also being discussed. In addition, the effects of different polar solvent, namely DMSO and toluene on the optimized structures are also included in this report. Moreover, the recommendations for the future research are given.
Final Year Project (FYP)
Nanyang Technological University