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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1002/oca.4660050410

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1432-2234

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The concerted and stepwise chemisorption mechanism

Authors: Manik Kumer Ghosh Cheol Ho Choi
Publish Date: 2011/09/15
Volume: 130, Issue: 2-3, Pages: 507-513
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Abstract

The surface reaction pathways of isothiazole and thiazole on Si100−2 × 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 + 2CC 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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