Self-Assembly Behavior of Amphiphilic Janus Dendrimers in Water: A Combined Experimental and Coarse-Grained Molecular Dynamics Simulation Approach.

Amphiphilic Janus dendrimers (JDs) are repetitively branched molecules with hydrophilic and hydrophobic components that self-assemble in water to form a variety of morphologies, including vesicles analogous to liposomes with potential pharmaceutical and medical application. To date, the self-assembly of JDs has not been fully investigated thus it is important to gain insight into its mechanism and dependence on JDs’ molecular structure. In this study, the aggregation behavior in water of a second-generation bis-MPA JD was evaluated using experimental and computational methods.

Tris{2-[(2-amino-benzyl-idene)amino]-ethyl}amine.

The title Schiff base, C(27)H(33)N(7), is a tripodal amine displaying C(3) symmetry, with the central tertiary N atom lying on the threefold crystallographic axis. The N-CH(2)-CH(2)-N conformation of the pendant arms is gauche [torsion angle = 76.1 (3)°], which results in a claw-like mol-ecule, with the terminal aniline groups wrapped around the symmetry axis.