Skip to main content
SpringerLink
Log in

Ab initio study of the reaction path of the reaction HNCO+CN

  • Published:
Science in China Series B: Chemistry Aims and scope Submit manuscript

Abstract

We report ab initio UMP2 calculations of the reaction of CN with HNCO using 6-311G(d,p) basis sets. The obtained results show that the reaction has two product channels: HNCO+CN→HCN+NCO (1) and HNCO+CN→HNCN+CO (2). Channel (1) is a hydrogen abstraction reaction, which is a concerted process. The calculated potential energy barrier is 20.80 kJ/mol at UMP2(full)/6-311G(d,p) level. In the range of reaction temperature (1000-2100 K), the conventional transition theory rate constant for channel (1) ranges from 0.32×10−11 to 6.9×10−11cm3· mol−1· s−1, which is close to the experimental value. Channel (2) is a stepwise reaction involving an intermediate during the process of reaction. The UMP2(full)/6-311G(d,p) potential energy barrier is 83.42 kJ/mol for the rate-controlling step, which is much higher than that of channel (1).

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Zyrianov, M., Droz-Georget, Th., Reisler, H. et al., Competitive photodissociation channels in jet-cooled HNCO: Thermochemistry and near-threshold predissociation, J. Chem. Phys., 1996, 105(18): 8111–8116.

    Article  CAS  Google Scholar 

  2. Mertens, J. D., Kohse-Honghans, K., Bowman, C. T. et al., A shock tube study of H+HNCO→NH2+CO, Int. J. Kinet., 1991, 23: 655–667.

    Article  CAS  Google Scholar 

  3. Xu Zhenfen, Sun Chia-Chung, Theoretical study on the reaction path and variational rate constant of the reaction HNCO+NH→ NH2+NCO, J. Phys. Chem. (A1), 1998, 102: 1194–1199.

    Article  CAS  Google Scholar 

  4. Xu Zhenfen, Sun Chia-Chung, Ab initio study on reaction path and rate constant of the hydrogen atom abstraction reaction HNCO+N→NCO+NH, J. Mol. Struct. (Theochem.), 1999, 459: 37–46.

    Article  CAS  Google Scholar 

  5. Ji, Y. Q., Feng, W. L., Ab initio study on the mechanism of reaction HNCO+NH2, Science in China, Ser. B, 2002, 45(4): 365–372.

    CAS  Google Scholar 

  6. Ji, Y. Q., Feng, W. L., MP2 and QCISD study of hydrogen transfer reaction path of the reaction HNCO with Carbon-Hydrogen radicals CHx (x=1-3), Acta Chimica Sinica, 2002, 60(7): 1167–1172.

    CAS  Google Scholar 

  7. Tsang, W., Chemical kinetic data base for propellant combustion, J. Phys. Chem. Ref. Data, 1992, 21(4): 753–791.

    Article  CAS  Google Scholar 

  8. Head-Gordon, M., Pople, J. A., Frisch, M. J., MP2 energy evaluation by direct methods, Chem. Phys. Lett., 1988, 153: 503–509.

    Article  CAS  Google Scholar 

  9. Frisch, M. J., Trucks, G. W., Pople, J. A. et al.,Gaussian 94, Pittsburgh, PA: Gaussian, 1995.

Download references

Author information

Authors and Affiliations

  1. Technical Institute of Physics and Chemistry of Chinese Academy of Sciences, 100101, Beijing, China

    Xinzhuang Zhang, Zhen Zhen & Xinhou Liu

Authors
  1. Xinzhuang Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Zhen Zhen
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Xinhou Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Xinhou Liu.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Zhang, X., Zhen, Z. & Liu, X. Ab initio study of the reaction path of the reaction HNCO+CN. Sc. China Ser. B-Chem. 48, 279–285 (2005). https://doi.org/10.1360/04yb0051

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1360/04yb0051

Keywords

Search

Navigation