Ab Initio Study of Selected PAMAM Dendrimers: von Neumann Entropies Analysis

Abstract

Quantum information theory is employed to analyze the growing behavior of nanostructured molecules through marginal H-type von Neumann informational entropies. This is achieved by performing ab initio electronic structure calculations at the Hartree-Fock level of theory to characterize the initial steps towards growing Polyamidoamine (PAMAM) dendrimers, starting from conformational structures of polymeric precursors up to generations G0 (with 84 atoms), G1 (228 atoms), G2 (516 atoms), and G3 (1092 atoms). Several physical descriptors like radius of gyration, asphericity factor, moments of inertia and dipole moments, along with chemical reactivity indexes such as total energies, hardness and electrophilicity are employed to provide evidence for the validity of dense-core model of dendrimers.