The PDF file you selected should load here if your Web browser has a PDF reader plug-in installed (for example, a recent version of Adobe Acrobat Reader).

If you would like more information about how to print, save, and work with PDFs, Highwire Press provides a helpful Frequently Asked Questions about PDFs.

Alternatively, you can download the PDF file directly to your computer, from where it can be opened using a PDF reader. To download the PDF, click the Download link above.

Fullscreen Fullscreen Off


1-hydroxypropan-2-one is an important bio-oil compound obtained after pyrolysis of biomass. The model bio-oil compound for this study, i.e. 1-hydroxypropan-2-one has two oxygen atoms which degrades the quality of bio-oil as fuel thus needs to be upgraded. To remove all the oxygen atoms, three simultaneous hydrogenation reactions are required to get propane as the final product. However, in this study we have reported one hydrogenation reaction and acetone as an intermediate compound is targeted. This study investigates the reaction pathway and barrier height for hydrogenation reaction. Optimization calculation has been performed to find the transition state and a frequency calculation has been done to recognize the transition state. An IRC calculation task was given to find out the minima in both direction to get an optimized structure of reactant and product which also reaffirms the transition state. Optimization, frequency and IRC calculation has been performed at M06-2X level of theory with 6-31g+(d,p) basis set. Energy has been calculated for all the optimized structures at B3LYP/6-311g+(d,p) level of theory. All calculations have been performed using Gaussian 09 and Gauss View 5 software package.

Keywords

DFT, Hydrogenation, IRC Calculation, Optimazation.
User
Notifications
Font Size