DFT analysis of structure and IR spectra of phosphorus G1 v generation dendron

Abstract

FT-IR spectra of phosphorus dendron G 1 v 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 G 1 v exist in a single stable conformation with planar -O C 6H 4 CH N N(CH 3)-P fragments. DFT results for the structure of G 1 v are in good agreement with recent X-ray diffraction measurements. A complete vibrational assignment is proposed for different parts of G 1 v . 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 G 1 v is the core function and =CH 2 side of vinyl group is preferred for nucleophilic attack. In the dendrimer G 1 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.