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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 35, Number 12
BKCSDE 35(12)
December 20, 2014 

 
Title
The Study of Adsorption Structures of 3-Methyl-5-Pyrazolone on the Ge(100) Surface
Author
Myungjin Lee, Hangil Lee*
Keywords
Tautomerism, 3-Methyl-5-pyrazolone, Density functional theory (DFT) Calculation, Ge(100) surface
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 × 1 surface. Of these three adsorption structures, that of enol-2 is the most stable.
Page
3567 - 3570
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