Density functional theory calculation of vibrational spectroscopy of trans-1,2-bis(4-pyridyl)-ethylene

Abstract

The molecular geometry and vibrational frequencies of trans-1,2-bis(4-pyridyl)-ethylene ( t-BPE) in the ground state were calculated using density functional theory (DFT) methods with 6–31++G(2d,p) basis set. The optimized geometric bond lengths and bond angles are obtained by DFT employing the hybrid of Beckes nonlocal three-parameter exchange and correlation functional and Lee–Yang–Parr correlation functional (B3LYP). Fourier transform Infrared (FTIR), Fourier transform Raman (FT-Raman) and near-infrared surface-enhanced Raman scattering (NIR-SERS) spectra of t-BPE on the silver foil substrate were recorded. All FTIR, FT-Raman and NIR-SERS band were assigned on the basis of the B3LYP/6-31++G(2d,p) method. The vibrational frequencies obtained by DFT(B3LYP) are in good agreement with observed results. Surface selection rules derived from the electromagnetic enhancement model were employed to infer the orientations of t-BPE on the silver foil substrate surface.