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The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface

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Abstract

The surface reaction pathways of isothiazole and thiazole on Si(100)−2 × 1 surface were theoretically investigated using multireference wavefunctions. In the case of isothiazole, the Si–N dative adduct turned out to be the major surface product. In contrast, a direct reaction competition between a concerted [4 + 2]CC cycloaddition and Si–N dative adduct was found in the adsorption of thiazole. Therefore, it is concluded that the particular geometric arrangements of heteroatoms exhibit distinctly different initial surface reaction mechanisms.

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Acknowledgments

This work was supported by National Research Foundation of Korea (NRF) grant funded by the Korea government(MEST) (No. 2011-0001213 and No. 2011-0005032).

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Authors and Affiliations

  1. Department of Chemistry, College of Natural Sciences, Kyungpook National University, Taegu, 702-701, South Korea

    Manik Kumer Ghosh & Cheol Ho Choi

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  1. Manik Kumer Ghosh
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  2. Cheol Ho Choi
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Correspondence to Cheol Ho Choi.

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Dedicated to Professor Shigeru Nagase on the occasion of his 65th birthday and published as part of the Nagase Festschrift Issue.

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Ghosh, M.K., Choi, C.H. The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface. Theor Chem Acc 130, 507–513 (2011). https://doi.org/10.1007/s00214-011-1035-4

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  • DOI: https://doi.org/10.1007/s00214-011-1035-4

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