The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Wavenumbers were calculated at HF and DFT levels. The observed wavenumbers were found to be in agreement with the calculated (DFT) values. The small differences between experimental and calculated vibrational modes are observed. It must be due to the fact that experimental results belong to solid phase and theoretical calculations belong to gaseous phase. The first hyperpolarizability, infrared intensities and Raman activities are reported.

The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT levels using the standard 6-31G* basis. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizabilty are reported.

No abstract

Substituted pyrroles represent an important class of five membered heterocycles that are the structural moieties found in several natural products and in therapeutically active compounds including fungicides 1-5 , antibiotics 6-8, cholesterol reducing agents 9 and antitumor drugs 10. The pyrrole subunit also plays an important role in material science as the building block of polypyrroles, an important representative class of conducting polymers, which have found wide applications in the area of new materials due to their chemical, thermal and electrical properties associated to their easiness and low cost of production 11. Multisubstituted 1-phenylpyrrole derivatives are among the building blocks of active pharmaceutical ingredients having cytostatic 12,13, antiviral 14,