The DFT study on mechanisms for NCO with C2H5 reaction |
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| Authors: | Ya‐Ru Pan Yi‐Zhen Tang Jing‐Yu Sun Hao Sun Rong‐Shun Wang |
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| Affiliation: | 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Renmin Road 5268, Changchun, Jilin 130024, People's Republic of China;2. Tonghua Teacher College, Yucai Rode 950., Tonghua, Jilin 134002, People's Republic of China;3. Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Oslo, P.O. Box. 1033, Blindern 0315, Oslo, Norway |
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| Abstract: | A detailed investigation has been performed at the QCISD(T)/6‐311++G(d,p)//B3LYP/6‐311+G(d,p) level for the reaction of NCO with C2H5 by constructing singlet and triplet potential energy surfaces (PES). The results show that the title reaction is more favorable on the singlet PES than on the triplet PES. On the singlet PES, the initial addition processes are barrierless and release lots of energy. The dominant channel occurs via the fragmentations of the initial adduct C2H5NCO and C2H5OCN to form C2H4 + HNCO and HOCN, respectively. With higher barrier heights, other products such as CH4 + HNC + CO, CH3CHNH + CO, CH3CH + HNCO, and CH3CN + H2 + CO are less competitive. On the triplet PES, the entrance reactions surpass significant barriers; therefore, it could be negligible at the normal atmospheric condition. However, the most feasible channel on the triplet PES is the direct hydrogen abstraction channel to form CH2CH2 + HNCO. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | NCO C2H5 transition state mechanisms |
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