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Theoretical Study on Reaction Mechanism of HNCO with HX and XCH2OH
Corresponding Author(s) : H.B. Yao
Asian Journal of Chemistry,
Vol. 28 No. 5 (2016): Vol 28 Issue 5
Abstract
DFT calculations have been performed on complexes of isocyanic acid (HNCO) with HX and XCH2OH. Vibrational analysis is carried out to confirm its identity as a transition structure. The method of intrinsic reaction coordinate is used to search the minimum energy pathway. The calculated results show that seven reactions belong to exothermic reactions. There are one s bond and one p bond broken and two new s bonds formed in the reactions. There is a four-member ring formed in transition state. Due to the difference in electronegativities of the atoms and molecules, the geometries of the four-member ring of the transition states are different. The transition state is characterized by the transfer of H atom.
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References
G. Winnewisser and C. Kramer, Space Sci. Rev., 90, 181 (1999); doi:10.1023/A:1005254216488.
F.M. Devienne, C. Barnabe, M. Couderc and G. Ourisson, Acad Sci., Paris, Series II, C8, 341 (2000).
S.B. Charnley, P. Ehrenfreund and Y.-J. Kuan, Spectrochim. Acta A, 57, 685 (2001); doi:10.1016/S1386-1425(00)00437-6.
I.W.M. Smith and B.R. Rowe, Acc. Chem. Res., 33, 261 (2000); doi:10.1021/ar990099i.
B.H. Andrew, IAU Symposium 87, Interstellar Molecules, The Netherlands: Reidel, Dordrecht, (1980).
C. Joblin and A. Jones, Solid Interstellar Matter, The ISO Revolution, New York (1999).
O. Krocher, M. Elsener and M. Koebel, Anal. Chim. Acta, 537, 393 (2005); doi:10.1016/j.aca.2004.12.082.
A.M. Mebel, A. Luna, M.C. Lin and K. Morokuma, J. Chem. Phys., 105, 6439 (1996); doi:10.1063/1.472494.
M. Wierzejewska and Z. Mielke, Chem. Phys. Lett., 349, 227 (2001); doi:10.1016/S0009-2614(01)01180-0.
M. Wierzejewska and J. Moc, J. Phys. Chem. A, 107, 11209 (2003); doi:10.1021/jp030971b.
D.C. Fang and X.Y. Fu, J. Mol. Struct. THEOCHEM, 365, 219 (1996); doi:10.1016/0166-1280(95)04444-2.
M.S. Tang and X.Y. Fu, Int. J. Quantum Chem., 42, 403 (1992); doi:10.1002/qua.560420303.
J.H. Saunders and K.C. Frisch, Polyurethanes: Chemistry and Technology, Part I, Interscience Publishers, New York (1962).
J. Geith and T.M. Klapötke, J. Mol. Struct. THEOCHEM, 538, 29 (2001); doi:10.1016/S0166-1280(00)00637-0.
G. Schönnenbeck and F. Stuhl, Chem. Phys. Lett., 264, 199 (1997); doi:10.1016/S0009-2614(96)01298-5.
S. Raunier, T. Chiavassa, A. Allouche, F. Marinelli and J.-P. Aycard, Chem. Phys., 288, 197 (2003); doi:10.1016/S0301-0104(03)00024-7.
M.S. Lowenthal, R.K. Khanna and M.H. Moore, Spectrochim. Acta A, 58, 73 (2002); doi:10.1016/S1386-1425(01)00524-8.
C. Gonzalez and H.B. Schlegel, J. Chem. Phys., 90, 2154 (1989); doi:10.1063/1.456010.
C. Gonzalez and H.B. Schlegel, J. Phys. Chem., 94, 5523 (1990); doi:10.1021/j100377a021.
M.J. Frisch, et al., Gaussian 03, Gaussian. Gaussian, Inc, Pittsburgh (2003).
K. Yokoyama, S. Takane and T. Fueno, Bull. Chem. Soc. Jpn., 64, 2230 (1991); doi:10.1246/bcsj.64.2230.