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• W2793187866 abstract "Theoretical investigations are performed on mechanism and kinetics of the reactions of ethyl radical C 2 H 5 with NCO radical. The electronic structure information of the PES is obtained at the B3LYP/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The rate constants for various product channels of the reaction in the temperature range of 200–2000 K are predicted by performing VTST and RRKM calculations. The calculated results show that both the N and O atoms of the NCO radical can attack the C atom of C 2 H 5 via a barrierless addition mechanism to form two energy-rich intermediates IM1 C 2 H 5 NCO (89.1 kcal/mol) and IM2 C 2 H 5 OCN (64.7 kcal/mol) on the singlet PES. Then they both dissociate to produce bimolecular products <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>P</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>1</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> C 2 H 4 + HOCN and <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M2><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>P</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> C 2 H 4 + HNCO. At high temperatures or low pressures, the reaction channel leading to bimolecular product <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M3><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>P</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> is dominant and the channel leading to <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M4><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>P</mml:mi></mml:mrow><mml:mrow><mml:mn mathvariant=normal>1</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> is the secondary, while, at low temperatures and high pressures, the collisional stabilization of the intermediate plays an important role and as a result IM2 becomes the primary product. The present results will enrich our understanding of the chemistry of the NCO radical in combustion processes." @default.
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• W2793187866 date "2018-01-01" @default.
• W2793187866 modified "2023-10-17" @default.
• W2793187866 title "Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics" @default.
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• W2793187866 doi "https://doi.org/10.1155/2018/3036791" @default.
• W2793187866 hasPublicationYear "2018" @default.
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