Major
Chemistry
Research Abstract
xidation of 2,5-dimethylfuran (2,5-DMF), a biofuel candidate, initiated by atomic oxygen (O(3P)) is analyzed at temperatures of 550 and 700 K employing vacuum-ultraviolet synchrotron radiation from the Advanced Light Source (ALS) located at the Lawrence Berkeley National Laboratory. Collected photoionization spectra from products are used for their identification by comparison to literature and simulated spectra. The simulation for photoionization spectra is obtained by approximating Frank-Condon factors based on the vibronic transitions from neutral to cation, calculated at the B3LYP/CBSB7 level of theory. The CBS-QB3 composite method is used to probe the thermodynamics of the proposed reaction pathways, which are.O(3P) addition to and hydrogen abstraction from 2,5-DMF.
Faculty Mentor/Advisor
Giovanni Meloni
Investigation of 2,5-dimethylfuran oxidation reaction initiated by O(3P) atoms via synchrotron photoionization
xidation of 2,5-dimethylfuran (2,5-DMF), a biofuel candidate, initiated by atomic oxygen (O(3P)) is analyzed at temperatures of 550 and 700 K employing vacuum-ultraviolet synchrotron radiation from the Advanced Light Source (ALS) located at the Lawrence Berkeley National Laboratory. Collected photoionization spectra from products are used for their identification by comparison to literature and simulated spectra. The simulation for photoionization spectra is obtained by approximating Frank-Condon factors based on the vibronic transitions from neutral to cation, calculated at the B3LYP/CBSB7 level of theory. The CBS-QB3 composite method is used to probe the thermodynamics of the proposed reaction pathways, which are.O(3P) addition to and hydrogen abstraction from 2,5-DMF.
