Conformational mobility of carbosilane dendrimer: Molecular dynamics simulation
Literature Information
M. A. Mazo, M. Yu. Shamaev, N. K. Balabaev, A. A. Darinskii, I. M. Neelov
Molecular dynamic simulations were carried out for carbosilane dendrimers of the 5th generation immersed in CCl4 solvent at different temperatures. The calculations were accomplished by using the AMBER force field in the united atom approximation. Lennard-Jones particles were considered as the solvent molecules with potential parameters corresponding to CCl4. There was one molecule of a dendrimer in each calculation cell, and the cell's size was large enough to exclude any interaction between dendrimers. The internal structure of the dendrimer (density distributions for both dendrimer and solvent atoms) as well as dynamics of trans–gauche transitions of single bonds and fluctuations of branching points were analysed. It was shown that the one barrier mechanism of conformational transitions observed earlier in linear polymers occurs to be valid also for the conformational rearrangements in dendrimers with the hindered rotation around chain bonds. The contribution of rotational restrictions is essential only for branching points, which are close to the core.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![Disodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate structure Disodium (6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfonatomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate structure](https://static.chemtradehub.com/structs/612/61270-78-8-6b58.webp)


