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- W2373243609 abstract "In this article, the singlet potential energy surface of the reaction ·C_3H_5+NO was studied at CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p) levels. The most favorable pathway leading to the product P1(CH_3CHO+HCN) is as follows: R(CH_3CHC·H+NO)→m1(trans-CH_3CHCHNO)→m2 (cis-CH_3CHCHNO)→m8(CCNO four-member ring)→P1(CH_3CHO+HCN). In the title reaction, other products P2(CH_3CHO+HNC), P3(H_2CO+CH_3CN) and P4(CH_3CCH+HNO) have also lower energies than the reactant, but the pathways leading to these products are all unfeasible in dynamics so that they are minor product channels. The comparison with the analogous C_2H_3+NO reaction was discussed. The two systems were analogous in the channels leading to the most favorable products P1 except that the former is feasible in kinetics and the latter is opposite." @default.
- W2373243609 created "2016-06-24" @default.
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- W2373243609 date "2006-01-01" @default.
- W2373243609 modified "2023-09-23" @default.
- W2373243609 title "A Theoretical Study on the Potential Energy Surface of the Reaction ~·C_3H_5+NO" @default.
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