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Structure of poly(propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering

Jana, Chandan and Jayamurugan, G and Ganapathy, Rajesh and Maiti, Prabal K and Jayaraman, N and Sood, AK (2006) Structure of poly(propyl ether imine) dendrimer from fully atomistic molecular dynamics simulation and by small angle x-ray scattering. In: The Journal of Chemical Physics, 124 (20). pp. 204719-204729.

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We study the structure of carboxylic acid terminated neutral poly(propyl ether imine)(PETIM) dendrimer from generations 1–6(G1–G6)in a good solvent (water)by fully atomistic molecular dynamics (MD)simulations. We determine as a function of generation the structural properties such as radius of gyration, shape tensor, asphericity, fractal dimension, monomer density distribution, and end-group distribution functions. The sizes obtained from the MD simulations have been validated by small angle x-ray scattering experiment on dendrimer of generations 2–4(G2–G4) A good agreement between the experimental and theoretical value of radius of gyration has been observed.We find a linear increase in radius of gyration with the generation. In contrast, $R_g$ scales as $\sim N^x$ with the number of monomers. We find two distinct exponents depending on the generations, x=0.47 for G1–G3 and x=0.28 for G3–G6, which reveal their nonspace filling nature. In comparison with the amine terminated poly(amidoamine)(PAMAM)dendrimer, we find that $R_g$ of Gth generation PETIM dendrimer is nearly equal to that of (G+1)h generation of PAMAM dendrimer as observed by Maiti et al.[Macromolecules 38, 979 (2005) ]. We find substantial back folding of the outer subgenerations into the interior of the dendrimer. Due to their highly flexible nature of the repeating branch units, the hape of the PETIM dendrimer deviates significantly from the spherical shape and the molecules become more and more spherical as the generation increases. The interior of the dendrimer is quite open with internal cavities available for accommodating guest molecules, suggesting the use of PETIM dendrimer for guest-host applications. We also give a quantitative measure of the number of water molecules present inside the dendrimer.

Item Type: Journal Article
Publication: The Journal of Chemical Physics
Publisher: American Institute of Physics
Additional Information: Copyright of this article belongs to American Institute of Physics.
Department/Centre: Division of Chemical Sciences > Organic Chemistry
Division of Physical & Mathematical Sciences > Physics
Date Deposited: 22 Nov 2006
Last Modified: 19 Sep 2010 04:32
URI: http://eprints.iisc.ac.in/id/eprint/8954

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