Spectroscopic and molecular structure investigation of the phosphorus-containing G′2 dendrimer with terminal aldehyde groups using DFT method

• The FTIR and FT-Raman spectra of dendrimer were studied.
• The structural optimization and normal mode analysis were performed for dendrimer.
• The IR and Raman spectra of dendrimer were calculated and interpreted.

The FTIR and FT Raman spectra of the second generation dendrimer G′2 built from thiophosphoryl core with terminal aldehyde groups have been recorded. The structural optimization and normal mode analysis were performed for model compound C, consisting of thiophosphoryl core, one branch with three repeated units, and four 4-oxybenzaldehyde terminal groups on the basis of the density functional theory (DFT) at the PBE/TZ2P level. The vibrational frequencies, infrared and Raman intensities for the t,g,g- and t,-g,g-conformers of the terminal groups were calculated. The t,g,g-conformer is 2.0 kcal/mol less stable compared to t,-g,g-conformer. A reliable assignment of the fundamental bands observed in the experimental IR and Raman spectra of dendrimer was achieved. For the low generations (G′1 to G′3) the disk form of studied dendrimer molecules is the most probable. For higher generations, the shape of dendrimer molecules will be that of a cauliflower.

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