Book Review: The Chemistry of Functional Groups. The Chemistry of the Carbon-Carbon Triple Bond. Ed. by S. Patai

1979 ◽  
Vol 18 (8) ◽  
pp. 639-639
Author(s):  
Ferdinand Bohlmann
Keyword(s):  
Functional Groups ◽  
Triple Bond

ADSORPTION STATES AND SITE CONVERSIONS OF PHENYLACETYLENE ON Si(100)2 × 1 CALCULATED BY DFT

2012 ◽  
Vol 11 (05) ◽  
pp. 1089-1099 ◽  
Author(s):  
MARILENA CARBONE ◽  
RUGGERO CAMINITI
Keyword(s):  
Functional Groups ◽  
Phenyl Ring ◽  
Triple Bond ◽  
Energy Barriers ◽  
Adsorption Sites ◽  
Bifunctional Molecule

The adsorption on Si(100)2 × 1 of PhenylAcetilene (PA), a bifunctional molecule with a phenyl ring and a triple bond, may occur through each group, selectively, or both functional groups simultaneously. The most favorable adsorption sites upon adsorption were calculated by DFT. Furthermore, several energy barriers were calculated: The ones connecting the physisorbed to the chemisorbed states, as well as the interconversion barriers of different chemisorbed states. The conversion of physisorbed-to-chemisorbed states has barriers of 0.11–0.19 eV. The barriers of sites inter-conversions are all higher (1.11–1.36 eV) and suggest a difficult post-chemisorption surface rearrangement.

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