biostudies-literatureSimeral MLWelch FoundationNational Institute of General Medical SciencesNIGMS NIH HHSNational Science Foundation2031-2041https://www.ebi.ac.uk/biostudies/studies/S-EPMC8046088biostudies-literatureUnknown125(8)Surface-enhanced Raman scattering (SERS) spectra contain information on the chemical structure on nanoparticle surfaces through the position and alignment of molecules with the electromagnetic near field. Time-dependent density functional theory (TDDFT) can provide the Raman tensors needed for a detailed interpretation of SERS spectra. Here, the impact of molecular conformations on SERS spectra is considered. TDDFT calculations of the surfactant cetyltrimethylammonium bromide with five conformers produced more accurate unenhanced Raman spectra than a simple all-trans structure. The calculations and measurements also demonstrated a loss of structural information in the CH₂/CH₃ scissor vibration band at 1450 cm^-1 in the SERS spectra. To study lipid bilayers, The journal of physical chemistry. BEffects of Conformational Variation on Structural Insights from Solution-Phase Surface-Enhanced Raman Spectroscopy.PMC804608817090841SC2GM118273-01A1SC2 GM118273C-1761Hughes HJDemers SMEMayer KMHafner JHAbdul-Moqueet MSimeral MLZhang AfalseEffects of Conformational Variation on Structural Insights from Solution-Phase Surface-Enhanced Raman Spectroscopy.Surface-enhanced Raman scattering (SERS) spectra contain information on the chemical structure on nanoparticle surfaces through the position and alignment of molecules with the electromagnetic near field. Time-dependent density functional theory (TDDFT) can provide the Raman tensors needed for a detailed interpretation of SERS spectra. Here, the impact of molecular conformations on SERS spectra is considered. TDDFT calculations of the surfactant cetyltrimethylammonium bromide with five conformers produced more accurate unenhanced Raman spectra than a simple all-trans structure. The calculations and measurements also demonstrated a loss of structural information in the CH₂/CH₃ scissor vibration band at 1450 cm^-1 in the SERS spectra. To study lipid bilayers, 2021-01-01T00:00:00Z2021 Mar2025-04-04T10:17:09.854Z2025-04-04T10:17:09.854ZS-EPMC80460883361771910.1021/acs.jpcb.0c10576