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The structure and vibrational frequencies of the chiral antiferroelectric liquid-crystal molecule, 4-(1-methyheptyloxycarbonyl) phenyl-4-(4′-octyloxy) benzoate (MHOCPOOB), have been calculated using the density-functional theory (DFT) with the Becke-3 Lee–Yang–Parr/6-31G(d,p) level. The observed vibrational spectra have been resolved and assigned in detail by comparison to the computed values. The results indicate that the computed and observed spectra are in good agreement with each other. The stable molecular structure obtained with the DFT theory shows that the two hydrocarbon chains are all-trans zigzag conformer and nearly perpendicular to each other. The orientation of the mesogen part and the hydrocarbon chains for MHOCPOOB in the Sm–CA* phase are investigated by employing the polarization-angle-dependent infrared spectra in the electric-field induced and the two-dimensional correlation spectroscopy. After combining the experimental and theoretical results, it can be concluded that the azimuth of the achiral and chiral chains is opposite to each other, the orientation of the achiral chain is almost the same direction as the mesogen core, and the orientation of the chiral chain is nearly perpendicular to the mesogen part. The achiral and chiral CH2 chains are both a probable all-trans zigzag conformer. [ABSTRACT FROM AUTHOR]

A surface plasmon resonance (SPR)-surface enhanced Raman scattering (SERS) microspectrometer was designed to obtain the incident angle dependence of SERS signals excited by the evanescent field. By simultaneous measurement of the SERS and SPR spectra of analytes, the highest SERS signal intensities were found to appear at the vicinity of the resonance angle. The enhancement factor was about 2.0×106. The simulated angle of the maximal SERS intensity based on Fresnel equation was found to be in good agreement with the experimental results. The SERS and SPR spectra captured simultaneously not only directly confirm the correlation between the SERS and SPR but also present a potential technique for obtaining the structure information about the analytes in molecule level with recording their SPR curves. [ABSTRACT FROM AUTHOR]