A Theoretical Investigation of the Decomposition Reactions of Ethyl Formate in the S1 and T1 States |
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Authors: | Yung‐Ching Chou |
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Affiliation: | Department of Applied Physics and Chemistry, Taipei Municipal University of Education, No. 1, Ai‐Guo West Road, Taipei 10048, Taiwan |
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Abstract: | This study investigates the decomposition reactions of ethyl formate in the S1 and T1 states. The dissociation channels leading to HCOOH + C2H4, CH3CH2O + HCO, CH3CH2OCO + H, and CH3CH2 + HCO2 were studied. The major reactions of ethyl formate in the S1 and T1 states are isomerization to the biradical CH2CH2OC(OH)H and dissociation to CH3CH2O + HCO. All the stationary and intersection points were optimized at the CAS(10,8) level of theory with the 6‐31G(d,p) and 6‐311G(2df,2pd) basis sets. Single‐point CASPT3 energy was calculated for each of the stationary and intersection points. Microcanonical rate constants were also calculated for each of the reactions by using the RRKM theory. |
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Keywords: | Ethyl formate Norrish type reaction Photodissociation Unimolecular raection |
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