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http://dx.doi.org/10.5012/bkcs.2014.35.12.3567

The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface  

Lee, Myungjin (Department of Chemistry, Sookmyung Women's University)
Lee, Hangil (Department of Chemistry, Sookmyung Women's University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.12, 2014 , pp. 3567-3570 More about this Journal
Abstract
The most stable adsorption structures and energies of four tautomers of 3-methyl-5-pyrazolone (keto-1, enol-1, keto-2, and enol-2) on Ge(100) surfaces were investigated using density functional theory (DFT) calculations. The enol-1, keto-2, and enol-2 tautomers, but not the keto-1 tautomer, were found to exhibit stable adsorption structures on the Ge(100)-$2{\times}1$ surface. Of these three adsorption structures, that of enol-2 is the most stable.
Keywords
Tautomerism; 3-Methyl-5-pyrazolone; Density functional theory (DFT) Calculation; Ge(100) surface;
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