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• W4224230912 abstract "Reflection absorption infrared spectra (RAIRS) were simulated with density functional theory calculations for five different rotational conformers of 1-propanol on the Ag(111) surface for comparison to the corresponding experimental spectra. The experimental RAIR spectra were obtained by adsorbing multilayers of 1-propanol at 90 K and then annealing the surface to 180 K to desorb the multilayer and produce the most stable 1-propanol monolayer structure on Ag(111). The multilayer spectrum features a broad O–H stretch characteristic of hydrogen bonding between the molecules as well as broad and complex peaks in the C–H stretch and C–H deformation regions. After annealing to 180 K, the O–H stretch peak disappears, and the remaining peaks are unusually sharp. Comparison of the experimental and simulated spectra indicates that 1-propanol adsorbs as only one of the five conformers." @default.
• W4224230912 created "2022-04-26" @default.
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• W4224230912 date "2022-04-19" @default.
• W4224230912 modified "2023-10-18" @default.
• W4224230912 title "Conformer-Selective Adsorption of 1-Propanol on the Ag(111) Surface" @default.
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• W4224230912 doi "https://doi.org/10.1021/acs.jpcc.2c00817" @default.
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