DFT analysis of structure and IR spectra of phosphorus G1v generation dendron

FT-IR spectra of phosphorus dendron G1v generation with terminal P-Cl groups have been recorded. Density functional theory is used for analyzing the properties of each structural part (core, branches, surface). It is found that the repeating branching units of G1v exist in a single stable conformation with planar -OC6H4CHNN(CH3)-P fragments. DFT results for the structure of G1v are in good agreement with recent X-ray diffraction measurements. A complete vibrational assignment is proposed for different parts of G1v. The global and local reactivity descriptors have been used to characterize the reactivity pattern of the core function and terminal group. Our study reveals that the most reactive site of G1v is the core function and =CH2 side of vinyl group is preferred for nucleophilic attack. In the dendrimer G1 the most reactive are the terminal groups. IR spectroscopy combined with ab initio DFT computation provides unique detailed information about the structure and reactivity of the technologically relevant materials, which could not be obtained before with any other technique.