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BrucknerEP_MS_Thesis.pdf (5.21 MB)

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Integrated Synthetic and Computational Techniques For The Design of Poly[3]Rotaxanes

Bruckner, Eric P
http://rave.ohiolink.edu/etdc/view?acc_num=case1459286768

Abstract Details

2016, Master of Sciences (Engineering), Case Western Reserve University, Macromolecular Science and Engineering.
Rotaxanes are a type of mechanically interlocked molecule, consisting of a molecular “dumbbell” threaded through a macrocycle, which can be used as a repeat unit to form larger interlocked polymers (i.e. polyrotaxanes). Due to the complexity of mechanically interlocked molecules, it is difficult to optimize component geometry by purely synthetic techniques, thereby necessitating the use of an integrated experimental and computational approach. Herein progress towards the synthesis of a novel double-threaded poly[3]rotaxane by a metal-templating process with the 2,6-bis(N-alkyl-benzimidazolyl)pyridine ligand is reported. Design of the poly[3]rotaxane was supplemented by atomistic simulations used to determine the optimum component geometry to prevent disassembly of the interlocked structure. Exploratory coarse-grained dissipative particle dynamics (DPD) simulations were used to calculate viscoelastic properties of the bulk material in order to understand the relationship between component geometry and material properties.
Stuart Rowan (Advisor)
Michael Hore (Committee Member)
Jon Pokorski (Committee Member)
110 p.
Polymer Chemistry
rotaxanes; polyrotaxanes; interlocked polymers; supramolecular chemistry; dissipative particle dynamics

Recommended Citations

Citations

  • Bruckner, E. P. (2016). Integrated Synthetic and Computational Techniques For The Design of Poly[3]Rotaxanes [Master's thesis, Case Western Reserve University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=case1459286768

    APA Style (7th edition)

  • Bruckner, Eric. Integrated Synthetic and Computational Techniques For The Design of Poly[3]Rotaxanes. 2016. Case Western Reserve University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=case1459286768.

    MLA Style (8th edition)

  • Bruckner, Eric. "Integrated Synthetic and Computational Techniques For The Design of Poly[3]Rotaxanes." Master's thesis, Case Western Reserve University, 2016. http://rave.ohiolink.edu/etdc/view?acc_num=case1459286768

    Chicago Manual of Style (17th edition)

case1459286768
219
© 2016, all rights reserved.
This open access ETD is published by Case Western Reserve University School of Graduate Studies and OhioLINK.