Raman spectroscopy has advanced considerably in the last several years due to rapid developments in instrumentation and the availability of theoretical methods for accurate calculation of Raman spectra, thus enormously facilitating the interpretation of Raman data. This review is restricted to cover papers mainly published in the Journal of Raman Spectroscopy, which serve to give a fast overview of recent advances in this research field as well as to provide readers of this journal a quick introduction to the various subfields of Raman spectroscopy. It also reflects the current research interests of the Raman community. Similar reviews of highly active areas of Raman spectroscopy will appear in future issues of this journal. Copyright © 2007 John Wiley & Sons, Ltd.

Recent Advances in linear and nonlinear Raman spectroscopy I

Vibrational spectroscopic, first-order hyperpolarizability and HOMO, LUMO studies of 1,2-dichloro-4-nitrobenzene based on Hartree-Fock and DFT calculations.

IR, Raman, SERS and computational study of 2-(benzylsulfanyl)-3,5-dinitrobenzoic acid

Molecular structure, vibrational spectra, NBO analysis, first hyperpolarizability, and HOMO, LUMO studies of mesityl chloride by density functional methods

The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate were studied. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes, and the normal modes were assigned by potential energy distribution (PED) calculations. The simultaneous Raman and infrared (IR) activations of the CO stretching mode in the carbamoyl moiety show a charge transfer interaction through a π-conjugated path. From the optimized structure, it is clear that the hydrogen bonding decreases the double bond character of the CO bond and increases the double bond character of the CN bonds. The first hyperpolarizability and predicted IR intensities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar structures, which makes this compound an attractive object for future studies of nonlinear optics. Optimized geometrical parameters of the compound are in agreement with similar reported structures. Copyright © 2009 John Wiley & Sons, Ltd.

Spectroscopic investigations and computational study of 2-[acetyl(4-bromophenyl)carbamoyl]-4-chlorophenyl acetate

Vibrational spectral analysis of the hydrogen-bonded nonlinear optical (NLO) material p-bromo acetanilide (PBA) was carried out using NIR-FT-Raman and FT-IR spectroscopy. Ab initio molecular orbital computations were performed at HF/6-31G (d) level to derive equilibrium geometry, vibrational wavenumbers, intensities and first hyperpolarizability. The lowering of the imino stretching wavenumbers suggests the existence of strong intermolecular NH···O hydrogen bonding, which was substantiated by the natural bond orbital (NBO) analysis. The vibrational spectra confirm that the charge-transfer interaction between the NHCOCH3 group and—Br through phenyl ring is responsible for simultaneous strong IR and Raman activation of the ring mode 8a. Vibrational analysis indicates that the lowering of stretching wavenumbers of methyl group due to electronic effects simultaneously caused by induction and hyperconjugation is due to the presence of the oxygen atom. The presence of blue-shifting H-bonds of CH stretching wavenumbers, simultaneous activation of carbonyl stretching mode, the strong activity of low-wavenumber H-bond stretching vibrations and the role of intramolecular charge transfer in making the molecule NLO active have been analyzed on the basis of the vibrational spectral features. Copyright © 2007 John Wiley & Sons, Ltd.

NIR-FT Raman and FT-IR spectral investigations of the nonlinear optical chromophorep-bromoacetanilide

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NIR-FT Raman and FT-IR spectral investigations of the nonlinear optical chromophorep-bromoacetanilide