DFT calculations of structure and IR spectra of the phoshorus-containing G′ 0 v generation dendron

Abstract

FT-IR spectra of the phosphorus-containing dendron G′ 0 v generation with terminal aldehyde groups have been recorded. The structural optimization and normal mode analysis are performed for the G′ 0 v on the basis of the ab initio density functional theory. This calculations gave vibrational frequencies and infrared intensities for the t, g, g- and t, -g, g-conformers of the G′ 0 v . The t, -g, g-conformer is 0.71 kcal/mol less stable compared to t, g, g-conformer. Relying on DFT calculations a complete vibrational assignment is proposed for different parts of the dendron. The influence of encirclement on band frequencies and intensity is studied and the information usually inaccessible is obtained. The global and local reactivity descriptors have been used to characterize the reactivity pattern of the core function and terminal groups. Our study reveals that the most reactive site in the dendron is the core function and the CH 2 side of the vinyl group is preferred for nucleophilic attack. In the dendrimer the most reactive are the terminal groups.