Theoretical Study on the Reaction of Et3GeCH=CH2 with Et3SiOH

Xin Cheng Chen; Xiao Yun Han; Wan Yong Ma; Li Gang Gai

doi:10.4028/www.scientific.net/AMR.549.301

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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 549Theoretical Study on the Reaction of Et3GeCH=CH2...

Theoretical Study on the Reaction of Et₃GeCH=CH₂ with Et₃SiOH

Abstract:

The reaction of Et₃GeCH=CH₂ + Et₃SiOH → Et₃SiO–Ge–Et₃ + CH₂=CH₂ has been studied using quantum chemistry methods. Geometries of reactants, transition states, and products have been optimized respectively at the b3lyp/6-311+g(2d,2p) level. The rate constants were evaluated using canonical variational transition state theory (CVT) and canonical variational transition state theory with small-curvaturetunneling contributions (CVT/SCT) over the temperature range of 200-3500K. The CVT/SCT rate constants exhibit typical non-Arrhenius behavior, and a three-parameter rate-temperature formula has been fitted as follows: k(T)=1.43×10^-38T ^5.41exp(-13200/T) (in units of cm³ molecule^-1s^-1).

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Advanced Materials Research (Volume 549)

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301-304

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https://doi.org/10.4028/www.scientific.net/AMR.549.301

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July 2012

Authors:

Xin Cheng Chen, Xiao Yun Han, Wan Yong Ma, Li Gang Gai

Keywords:

Kinetics Calculation, Rate Constant, Transition State

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References

[1] W. Malisch and M. Kuhn: Chem. Ber. Vol. 107 (1974), p.979.

Google Scholar

[2] D. Seyferth and D.L. Alleston, Inorg. Chem. Vol. 2 (1963), p.418.

Google Scholar

[3] H. Schmidbaur and M. Schmidt, Chem. Ber. Vol. 94 (1961), p.2137.

Google Scholar

[4] R. Murugavel, A. Voigt, M.G. Walawalkar and H.W. Roesky: Chem. Rev. Vol. 96 (1996), p.2205.

Google Scholar

[5] P. Thornton: Sci. Synth. Vol. 5 (2003), p.85.

Google Scholar

[6] G. Hreczycho, D. Frąckowiak, P. Pawluć and B. Marciniec: Tetrahedron Letters. Vol. 52 (2011), p.74.

DOI: 10.1016/j.tetlet.2010.10.153

Google Scholar

[7] M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr., R.E. Stratmann, J.C. Burant et al., Gaussian03, Revision C. 02 Gaussian, Inc., Wallingford, CT, (2004).

Google Scholar

[8] J.C. Corchado et al. POLYRATE, version 9. 7; University of Minnesota: Minneapolis, MN, (2007).

Google Scholar