Article (Scientific journals)
The Conformation of Amine- and Amide-Terminated Poly(Propylene Imide) Dendrimers as Investigated by Molecular Simulation Methods
Brocorens, Patrick; Lazzaroni, Roberto; Brédas, Jean-Luc
2005In Journal of Physical Chemistry B, 109 (42), p. 19897-19907
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Abstract :
[en] The parameters that influence the conformation of poly(propylene imine) dendrimers were investigated by molecular simulations using molecular mechanics and simulated annealing methods. Dendrimers with two types of peripheral units able to communicate via hydrogen bonding-amine and amide moieties-were considered in order to study the role that secondary interactions among the end groups have in the spatial organization of the dendritic branches. Radial atomic density profiles and radial atomic probability distributions were used to extract global properties, such as the degree of packing of the branches, the distribution of the monomers throughout the molecular volume, and the extent and characteristics of the surface region. Information was also obtained about the nature, location, and extent of formation of the hydrogen bonds, as well as their evolution with dendrimer generation and their assembly into networks. The analyses were supported by a detailed investigation of the first two generations, with an emphasis on the relationship between hydrogen bonding and the compactness and stability of the molecules; this allowed us to account for the generational evolution of hydrogen bonding that is experimentally observed in several poly(propylene imine) dendrimers.
Disciplines :
Chemistry
Physics
Author, co-author :
Brocorens, Patrick 
Lazzaroni, Roberto ;  Université de Mons > Faculté des Sciences > FS - Service du Doyen
Brédas, Jean-Luc ;  Université de Mons > Faculté des Sciences > Chimie des matériaux nouveaux
Language :
English
Title :
The Conformation of Amine- and Amide-Terminated Poly(Propylene Imide) Dendrimers as Investigated by Molecular Simulation Methods
Publication date :
27 October 2005
Journal title :
Journal of Physical Chemistry B
ISSN :
1520-6106
Publisher :
American Chemical Society, United States - District of Columbia
Volume :
109
Issue :
42
Pages :
19897-19907
Peer reviewed :
Peer Reviewed verified by ORBi
Research unit :
S817 - Chimie des matériaux nouveaux
Research institute :
R400 - Institut de Recherche en Science et Ingénierie des Matériaux
Commentary :
Publié le 5 octobre 2005
Available on ORBi UMONS :
since 10 June 2010

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