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The optimized structural parameters and vibrational wavenumbers for the 4-ClPI molecule were calculated by using B3LYP functional with 6-311G++(af,^) as basis set.
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Gaussian 09 quantum chemical software was used in all calculations. FT-Raman spectra of 4-ClPI in the range 50-3500 cm 1. FT-IR spectra of 4-ClPI molecule in the range 400-4000 cm-1.įig. All NMR spectra are measured at room temperature. The 1H and 13C NMR spectra are taken in chloroform solutions and all signals are referenced to TMS on a BRUKER DPX-400 FT-NMR Spectrometer. The FT-Raman spectrum of 4-ClPI recorded using 1064 nm line of Nd : YAG laser as excitation wavelength in the region 50-3500 cm-1 on a Thermo Electron Corporation model Nexus 670 spectrophotome-ter equipped with FT-Raman module accessory are shown in Fig. The FT-IR spectrum of this molecule recorded in the region 4000-400 cm-1 on IFS 66V spectrophotometer using KBr pellet technique is shown in Fig. In the present paper we deal with the IR, Raman and NMR spectra of 4-(4-Chlorophenyl)-1H-imidazole (4-ClPI) molecule along with the theoretical prediction using DFT method. However, organic luminescent materials still have stability problems and the correlation between structure and fluorescence efficiency remains a big challenge in this area.įT-IR, FT-Raman, and FT-NMR spectra of 4-phenylimidazole molecule using theoretical and experimental methods has been reported earlier. A great number of luminescent organic materials have been synthesized and investigated, for example, recently the better blue lightemitting materials were achieved for the pyra-zoloquinoline chromophore, where the quantum efficiency was about 1.7. Tions in organic lightemitting diodes, ceramics, fluorescent biological labels, photovoltaic cells, and optical sensors. Organic luminescent materials have recently received much attention due to their potential applica. Recently the research by Huang and Zhao was aimed at the production of imidazole derivatives for luminophores, but such materials are oligomers which restricted the application. Therefore, imidazole derivatives have been used to construct highly sensitive fluorescent chemisensors for sensing and imaging of metal ions and its chelates in particular those with Ir3+ are major components for organic light emitting diodes and are promising candidates for fluorescent chemisensors for metal ions. As a result, luminescent materials of imidazole derivative have emerged as the attractive blue-emitting materials. An important property that makes imidazole derivatives more attractive as a chelator is the appreciable change in its fluorescence upon metal binding. Imidazole derivatives has also significant analytical applications by utilizing their fluorescence and chemiluminescence properties. Imidazole derivatives show unique chemical and physical properties because they contain imidazole heterocycle which has better thermal stability, and benzene rings can increase the degree of conjugation of the organic molecule. In addition, they are widely used in many fields, such as P38 MAP kinase, antivascular disrupting, antitumour activator, ionic liquids, anion sensors, as well as electrical and optical materials. Heterocyclic imidazole derivatives play very important role in chemistry as mediators for synthetic reactions, primarily for preparing functionalized materials. Thus, imidazole compounds have been an interesting source for researchers for more than a century. Imidazole is nitrogen containing heterocyclic ring which possesses biological, pharmaceutical, and unique optical properties. The detailed interpretation of the vibrational spectra was carried out with the aid of total energy distribution (TED) following the scaled quantum mechanical force field methodology. Only one tautomeric form was found most stable by using B3LYP functional with the 6-311++G(d,p) as basis sets. Density functional method has been used to compute optimized geometry, vibrational wavenumbers and NMR spectra of the 4-ClPI. Kelesoglu Education Faculty, Department of Physics, Selcuk University, 42090Konya, TurkeyĪbstract-The FT-IR, FT-Raman, and FT-NMR spectra of the compound 4-(4-Chlorophenyl)-1H-imi-dazole (4-ClPI) was recorded and analyzed. *Department of Physics, Ahi Evran University, 40040 Kirsehir, Turkey **Department of Physics, Gazi University, 06500Ankara, Turkey ***A. DFT SIMULATIONS, FT-IR, FT-RAMAN, AND FT-NMR SPECTRA OF 4-(4-CHLOROPHENYL)-1H-IMIDAZOLE MOLECULES