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DFT Study on Hydrogenation Reaction of 1-Hydroxypropan-2-One


Affiliations
1 Department of Chemical Engineering, IIT Guwahati, Assam, India
 

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.
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  • DFT Study on Hydrogenation Reaction of 1-Hydroxypropan-2-One

Abstract Views: 946  |  PDF Views: 376

Authors

Anand Mohan Verma
Department of Chemical Engineering, IIT Guwahati, Assam, India
Nanda Kishore
Department of Chemical Engineering, IIT Guwahati, Assam, India

Abstract


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.

References