Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2

Choongkeun Lee, Gloria Maeng, Hae-Won Kim, Karl Sohlberg

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Recently, self-assembled functional nano-scale architectures that can respond to external stimulus have been the focus of considerable research. Such architectures hold promise for creating many useful nano machines, such as molecular sensors, molecular motors, and nano-scale information storage systems, by giving function to a surface. One such architecture, a tripodal [2]rotaxane, is known to display repeated folding and unfolding of the shaft in response to changes in its ionic state. It is challenging to describe this folding process theoretically because the system has many stable co-conformations due to the great flexibility of the two chemically independent molecules, an electron-rich crown-ether ring and a shaft containing two different electron-poor viologens along a polyether chain. Using computational modeling we have identified the most stable co-conformations in each charge state. The results show that the folding of the [2]rotaxane is strongly related to the binding site of the crown-ether ring on the shaft. The preferred binding site appears to correlate with the LUMO level rather than the HOMO level. The optimized structure of the [2]rotaxane when attached to a TiO2 surface changes little from its gas phase structure.

Original languageEnglish (US)
Pages (from-to)180-185
Number of pages6
JournalComputational and Theoretical Chemistry
Volume966
Issue number1-3
DOIs
StatePublished - Jan 1 2011

Fingerprint

Rotaxanes
folding
Crown Ethers
Conformations
ethers
Viologens
Binding Sites
Electrons
Polyethers
Information Storage and Retrieval
rings
Phase structure
Information Systems
stimuli
flexibility
electrons
Gases
vapor phases
Data storage equipment
Molecules

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Lee, Choongkeun ; Maeng, Gloria ; Kim, Hae-Won ; Sohlberg, Karl. / Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2. In: Computational and Theoretical Chemistry. 2011 ; Vol. 966, No. 1-3. pp. 180-185.
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Quantum mechanical modeling of a tripodal [2]rotaxane and its binding to TiO2. / Lee, Choongkeun; Maeng, Gloria; Kim, Hae-Won; Sohlberg, Karl.

In: Computational and Theoretical Chemistry, Vol. 966, No. 1-3, 01.01.2011, p. 180-185.

Research output: Contribution to journalArticle

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