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Title: A selective [4 + 2]-like cycloaddition of α, β-unsaturated ketone on Si(1 1 1)-7 × 7
Authors: Tang, H.H.
Cai, Y.H.
Ning, Y.S.
Lai, Y.H. 
Xu, G.Q. 
Keywords: Chemisorption
Density functional calculations
Electron energy loss spectroscopy (EELS)
Photoelectron spectroscopy
Physical adsorption
Issue Date: 15-Aug-2007
Citation: Tang, H.H., Cai, Y.H., Ning, Y.S., Lai, Y.H., Xu, G.Q. (2007-08-15). A selective [4 + 2]-like cycloaddition of α, β-unsaturated ketone on Si(1 1 1)-7 × 7. Surface Science 601 (16) : 3293-3302. ScholarBank@NUS Repository.
Abstract: The interaction of ethyl vinyl ketone (EVK) with Si(1 1 1)-7 × 7 has been investigated using high-resolution electron energy loss spectroscopy (HREELS), X-ray photoelectron spectroscopy (XPS) and density functional theory (DFT) calculations. The disappearance of both stretching vibrations of {double bond, long}CH2 (3099 cm-1) and C{double bond, long}O (1684 cm-1) coupled with the appearance of new C{double bond, long}C stretching mode (1660 cm-1) in the HREELS spectra of chemisorbed EVK clearly demonstrates the direct involvement of conjugated C{double bond, long}C and C{double bond, long}O bonds to form a SiC1H2C2H{double bond, long}C3(C4H2C5H3)OSi surface species via [4 + 2]-like cycloaddition in a highly selective manner. In addition, XPS studies show that the C1s binding energies of C1/C2 and C3 upon chemisorption display chemical downshifts of 0.8 eV and 2.2 eV, respectively, further confirming the proposed [4 + 2]-like cycloaddition reaction for the EVK/Si(1 1 1)-7 × 7 system. DFT theoretical calculations suggest that the proposed [4 + 2]-like cycloadduct is thermodynamically most favorable. © 2007 Elsevier B.V. All rights reserved.
Source Title: Surface Science
ISSN: 00396028
DOI: 10.1016/j.susc.2007.05.018
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