Molecular modeling of N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation

Ahmed Ibrahim Abou-Kandil (1) , Wolfgang Knoll (1)

1 Materials Science Department [Mainz]

Dendritic polymers are regarded as highly branched regular three-dimensional monodisperse macromolecules with a branch occurring at each monomer unit. Our present study looks into more details in the molecular structure of globular N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation having 96 terminal groups with either cationic [G4(NH+Et2Cl–)96] (G4+) or anionic [G4(CHCOO–Na+)96] (G4–) character. We show that the behavior of those dendrimers in water leads to the formation of a branched, star-like structure, yet this structure is not completely spherical as previously thought of. The importance of this finding can explain the differences in thickness of dendrimer thin films produced by Layer-By-Layer deposition. The dendrimers were built, their behavior in water and energy minimization of the system were carried out using computing routines contained within the Materials Studio software.

Mots clés: Physical Sciences

Ahmed Ibrahim Abou-Kandil, Wolfgang Knoll. Molecular modeling of N,N-disubstituted hydrazine phosphorus-containing dendrimers of the fourth generation. Molecular Simulation, 2008, 34 (10-15), pp.1289-1295. ⟨10.1080/08927020801961468⟩. ⟨hal-00515028⟩