title: Vibrational and theoretical studies of the structure and adsorption mode of m-nitrophenyl α-guanidinomethylphosphonic acid analogues on silver surfaces.
abstract: This work presents Fourier transform Raman (FT-Raman), Fourier transform absorption infrared (FT-IR), and surface-enhanced Raman scattering (SERS) spectroscopic investigations of three m-nitrophenyl α-guanidinomethylphonic acids, including m-NO2PhG(cHex)P, m-NO2PhG(Morf)P, and m-NO2PhG(An)P, adsorbed onto colloidal and roughened silver surfaces. The SERS spectra were deconvoluted to determine the overlapped bands from which the specific molecular orientation can be deducted. The vibrational wavenumbers are calculated through density functional theory (DFT) at the B3LYP/6-31++G** level with the Gaussian 03, Raint, GaussSum 0.8, and GAR2PED software packages. The experimental and calculated vibrational bands are compared to those from SERS for the investigated compounds adsorbed on colloidal and roughened silver surfaces. The geometry of these molecules on the SERS-active silver surfaces is deduced from the observed changes in both the intensity and width of the Raman bands in the spectra of the bound species relative to the free species.
authors.affiliation: Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Krakow, Poland. podstawk@chemia.uj.edu.pl
authors.forename: Edyta
authors.initials: E
authors.lastname: Proniewicz
authors.forename: Ewa
authors.initials: E
authors.lastname: Pięta
authors.forename: Andrzej
authors.initials: A
authors.lastname: Kudelski
authors.forename: Natalia
authors.initials: N
authors.lastname: Piergies
authors.forename: Dominika
authors.initials: D
authors.lastname: Skołuba
authors.forename: Younkyoo
authors.initials: Y
authors.lastname: Kim
authors.forename: Leonard M
authors.initials: LM
authors.lastname: Proniewicz
mesh_terms: D000327:Adsorption; D006146:Guanidines / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D010757:Phosphorous Acids / Q000737:chemistry*; D011789:Quantum Theory; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties; D014732:Vibration
chemical_list: D006146:Guanidines; D010757:Phosphorous Acids; D012834:Silver