Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (7): 740-745.

Original Articles

### HNCO+OH--NH~2+CO~2反应理论研究

1. 北京师范大学化学系.北京(100875)
• 发布日期:1999-07-15

### Theoretical study of the reaction HNCO+OH--NH~2+CO~2

Shi Tujin;Li Zonghe;Liu Ruozhuang

1. Beijing Normal Univ., Dept of Chem..Beijing(100875)
• Published:1999-07-15

The mechanism of the reaction HNCO+OH--NH~2+CO~2 has been studied by using ab initio MO method. The geometries of reactants, transition states,intermediates and products have been optimized with UHF/6-31G basis set and verified by frequency analysis. Furthermore,the correlation energies are corrected by Mφller-Plesset perturbation theory up to 4th order. The zero-pint energies are also corrected. The results show that the reaction is a multi-step complex one. Along the reaction path there are three transition states, two internal rotational barriers and four intermediates. The step IM3--TS2 is the rate-controlling step. Moreover, the calculated activation energy for the rate controlling step of the reaction channel studied in this paper i.e. the E~a of the reaction channel HNCO+OH--NH~2+CO~2(202. 388kJ/mol) is much greater than that of the other reaction channel HNCO+OH--H~2O+NCO (which equals to 69.038kJ/mol). Hence, the latter reaction channel is the main product channel. This is in good agreement with the experimental results.

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