Coulombic interactions and crystal packing effects in the folding of donor-acceptor oligorotaxanes

Journal of Physical Chemistry B

Volumn 115, Issue 11, 2011, Pages 2477-2484

  Franco, Ignacio ^a   Ratner, Mark A ^a   Schatz, George C ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ETHERS; MOLECULAR DYNAMICS; OLIGOMERS; POLYETHERS; VACUUM;

COULOMBIC INTERACTIONS; CRYSTAL PACKINGS; CYCLOBIS(PARAQUAT-P-PHENYLENE); DIELECTRIC MEDIUM; DONOR-ACCEPTORS; EXPLICIT SOLVENTS; FORCE FIELDS; GLOBULAR STRUCTURE; IN-VACUUM; IONIC SPECIES; MINIMUM-ENERGY STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; ROTAXANES; SECONDARY STRUCTURES;

SIMULATED ANNEALING;

EID: 79952769490     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp108913s     Document Type: Article

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34. To be precise, we actually deal with pseudorotaxanes that lack the steric blocking units at the chain termini that force the cyclophanes to remain attached to the oligomeric chain. For simplicity, we will use the term rotaxane.
35. +(py) case were employed; for (ii) and (iii), the values for the analogous benzene case were employed instead. Note that these parameters do not appreciably influence the interactions determining the complexation energies and the secondary structure of the oligorotaxanes.
36. In MM3, π-conjugated atoms receive special treatment. For these atoms, a self-consistent field molecular orbital calculation (SCF-MO) is set up to scale bond and torsion parameters. We have observed that the π-system SCF-MO procedure has little bearing on the complexation energies and, for this reason, is not employed in this work.