ISSN:
0948-5023
Keywords:
Keywords Molecular dynamics, 3D model builder, CORINA, Self-limiting generation
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The fullerene skeleton offers the possibility of attaching several dendrimer branches. Thus, starburst-dendrimers are obtained that might lead to self-limiting generation because of very large, sterically overburdened molecular systems. Two approaches for the generation of molecular models of such fullerene dendrimers are presented: Molecular mechanics and molecular dynamics calculations have been performed to explore the geometries and energetics of the compounds. The other approach utilized an empirical 3D structure generator that started from information on only the constitution of the molecules concerned.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s0089400060379
