Vibrational spectroscopic investigation of the gold complexation within the cascade structure of phosphorus-containing dendrimer

V. L. Furer (1) , A. E. Vandyukov (2) , Jean Pierre Majoral (3) , A.-M. Caminade (3) , Sébastien Gottis (3) , Regis Laurent (3) , V. I. Kovalenko (2, 4)

1 Kazan State Architect and Civil Engineering University
2 IOPC - A.E. Arbuzov Institute of Organic and Physical Chemistry
3 LCC - Laboratoire de chimie de coordination
4 Kazan National Research Technological University

The interaction of the phosphoric dendrimer with gold was performed by means of vibrational spectroscopy and quantum chemistry. Stable complexes are formed with a PN−PS linkage, whereas with an isolated PS bond this does not occur. The change in geometric parameters and delocalization of electric charge under the influence of gold was discovered. The classification of bands in the experimental vibrational spectra of the dendrimer and its complex was carried out. HOMO of molecule of the dendrimer is localized on the SPNP linkage, whereas the LUMO is located on the terminal group. In the SPNP linkage there is a noticeable delocalization of the charge which leads to a change in the reactivity of this group. Interaction energy was estimated as the difference between the energies of the complex and the energies of the molecules of the dendrimer G′0 and two molecules AuCl and is equal to 25.2 eV. The ionization energy IE and electron affinity EA for AuCl are higher than for dendrimer, therefore, when the complex is formed, these quantities increases. Chemical potential and the electrophilicity index in the complex also increases.

Domaines: Chimie de coordination

V. L. Furer, A. E. Vandyukov, Jean Pierre Majoral, A.-M. Caminade, Sébastien Gottis, et al.. Vibrational spectroscopic investigation of the gold complexation within the cascade structure of phosphorus-containing dendrimer. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy [1994-..], 2018, 203, pp.118-126. ⟨10.1016/j.saa.2018.05.111⟩. ⟨hal-01957991⟩