Vibrational characterization and adsorption mode on SERS-active surfaces of guanidino-(bromophenyl)methylphosphonic acid.
This work presents adsorption geometry of [N-butyl-guanidino-(4-bromophenyl)methyl] phosphonic acid (4-BrPhG(n-But)P) on different SERS-active substrates (colloidal and specifically prepared Ag and Au roughened substrates). The adsorption mode is deduced from the SERS selection rules and several characteristic bands of the 4-BrPhG(n-But)P molecular fragments. The SERS spectra are compared to the experimental FT-Raman spectrum. In addition, the vibrational wavenumbers and PED's obtained for 4-BrPhG(n-But)P by using density functional theory methods with B3LYP/6-311++G(**) level of theory and PCM model is briefly presented.
Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Krakow, Poland.
Ewa
E
Pięta
Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Krakow, Poland; Faculty of Foundry Engineering, AGH University of Science and Technology, ul. Reymonta 23, 30-059 Krakow, Poland. Electronic address: podstawk@chemia.uj.edu.pl.
Edyta
E
Proniewicz
Department of Chemistry, Hankuk University of Foreign Studies, Yongin, Kyunggi-Do 449-791, Republic of Korea.
Younkyoo
Y
Kim
Faculty of Chemistry, Jagiellonian University, ul. Ingardena 3, 30-060 Krakow, Poland.
Leonard M
LM
Proniewicz
D000327:Adsorption; D006146:Guanidines / Q000737:chemistry*; D018625:Microscopy, Atomic Force; D008958:Models, Molecular; D008968:Molecular Conformation; D063065:Organophosphonates / Q000737:chemistry*; D009943:Organophosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013499:Surface Properties; D014732:Vibration
D006146:Guanidines; D063065:Organophosphonates; D009943:Organophosphorus Compounds; C032627:methylphosphonic acid
4-BrPhG(n-But)P; AFM; Ag and Au; Ag and Au SERS-active substrate; Atomic force microscopy, AFM; DFT; Density functional theory, DFT; FT-RS; Fourier-transform Raman spectroscopy; Fourier-transform Raman spectroscopy, FT-RS; SERS; SERS-active substrates; Surface-enhanced Raman spectroscopy, SERS; [N-butyl-guanidino-(4-bromophenyl)methyl]phosphonic acid; [N-butyl-guanidino-(4-bromophenyl)methyl]phosphonic acid, 4-BrPhG(n-But)P; atomic force microscopy; density functional theory; surface-enhanced Raman spectroscopy