DFT study of the IR and Raman spectra of a fluorescent dendron built from cyclotriphosphazene core |
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Affiliation: | 1. Department of Physics, Arignar Anna Government Arts College, Cheyyar, Tamilnadu 604407, India;2. Thiruvalluvar University, Serkkadu, Vellore, Tamilnadu 632115, India;3. Department of Physics, Puratchi Thalaivar Dr M.G.R Govt Arts and Science College, Uthiramerur, Tamilnadu 603406, India;4. Department of Physics, Meenakshi College for Women, Chennai, Tamilnadu 600024, India;5. Department of Physics, Government Thirumagal Mills College, Gudiyatham, Vellore, Tamilnadu 632602, India |
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Abstract: | Combined experimental and theoretical studies on molecular structure of the zero generation dendron, built from the hexafunctional cyclotriphosphazene core, with five OC6H4(CH2)2NHSO2C10H6N(CH3)2 terminal groups and one oxybenzaldehyde group G0 are reported. The Fourier transform Raman and IR spectra of G0 have been recorded. Conformations of low energy isomers of G0 have been studied at quantum-chemical level. The optimized geometry has been calculated by density functional (DFT) method at the PBE/TZ2P level of theory. The theoretical geometrical parameters, harmonic vibrational frequencies, IR intensities and Raman scattering activities are predicted in a good agreement with the experimental data. It was found that dendron molecule G0 has a concave lens structure with planar OC6H4CHO fragments and slightly non-planar cyclotriphosphazene core. Relying on DFT calculations the bands of the core and terminal groups were assigned. The frequencies of ν(NH) bands in the IR spectrum reveal the presence of the H-bonds in the dendron. |
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Keywords: | Dendrimers Dansyl Oxybenzaldehyde IR spectra Raman spectra DFT |
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