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Title: Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction

Abstract

In situ grazing-incidence X-ray scattering shows here that a monolayer of artificial rod-shaped dipolar molecular rotors produced on the surface of an aqueous subphase in a Langmuir trough has a structure conducive to a 2D ferroelectric phase. The axes of the rotors stand an average of 0.83 nm apart in a triangular grid, perpendicular to the surface within experimental error. They carry 2,3-dichlorophenylene rotators near rod centers, between two decks of interlocked triptycenes installed axially on the rotor axle. The analysis is based first on simultaneous fitting of observed Bragg rods and second on fitting the reflectivity curve with only three adjustable parameters and the calculated rotor electron density, which also revealed the presence of about seven molecules of water near each rotator. Dependent on preparation conditions, a minor and variable amount of a different crystal phase may also be present in the monolayer.

Authors:
 [1];  [2];  [3];  [3];  [4];  [1]
  1. Academy of Sciences of the Czech Republic, Prague (Czech Republic). Inst. of Organic Chemistry and Biochemistry; Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
  2. Academy of Sciences of the Czech Republic, Prague (Czech Republic). Inst. of Organic Chemistry and Biochemistry
  3. Univ. of Colorado, Boulder, CO (United States). Dept. of Chemistry and Biochemistry
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Colorado, Boulder, CO (United States); Academy of Sciences of the Czech Republic, Prague (Czech Republic)
Sponsoring Org.:
USDOE Office of Science (SC); National Science Foundation (NSF); European Research Council (ERC); Academy of Sciences of the Czech Republic
OSTI Identifier:
1509677
Grant/Contract Number:  
AC02-05CH11231; AC02-06CH11357; DMR 1608424; CHE-1346572; 227756; 61388963
Resource Type:
Accepted Manuscript
Journal Name:
Proceedings of the National Academy of Sciences of the United States of America
Additional Journal Information:
Journal Volume: 115; Journal Issue: 38; Journal ID: ISSN 0027-8424
Publisher:
National Academy of Sciences, Washington, DC (United States)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; grazing-incidence X-ray scattering; X-ray reflectivity; molecular rotors; aqueous-surface monolayer; synchrotron radiation

Citation Formats

Kaleta, Jiří, Wen, Jin, Magnera, Thomas F., Dron, Paul I., Zhu, Chenhui, and Michl, Josef. Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction. United States: N. p., 2018. Web. doi:10.1073/pnas.1712789115.
Kaleta, Jiří, Wen, Jin, Magnera, Thomas F., Dron, Paul I., Zhu, Chenhui, & Michl, Josef. Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction. United States. doi:10.1073/pnas.1712789115.
Kaleta, Jiří, Wen, Jin, Magnera, Thomas F., Dron, Paul I., Zhu, Chenhui, and Michl, Josef. Fri . "Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction". United States. doi:10.1073/pnas.1712789115. https://www.osti.gov/servlets/purl/1509677.
@article{osti_1509677,
title = {Structure of a monolayer of molecular rotors on aqueous subphase from grazing-incidence X-ray diffraction},
author = {Kaleta, Jiří and Wen, Jin and Magnera, Thomas F. and Dron, Paul I. and Zhu, Chenhui and Michl, Josef},
abstractNote = {In situ grazing-incidence X-ray scattering shows here that a monolayer of artificial rod-shaped dipolar molecular rotors produced on the surface of an aqueous subphase in a Langmuir trough has a structure conducive to a 2D ferroelectric phase. The axes of the rotors stand an average of 0.83 nm apart in a triangular grid, perpendicular to the surface within experimental error. They carry 2,3-dichlorophenylene rotators near rod centers, between two decks of interlocked triptycenes installed axially on the rotor axle. The analysis is based first on simultaneous fitting of observed Bragg rods and second on fitting the reflectivity curve with only three adjustable parameters and the calculated rotor electron density, which also revealed the presence of about seven molecules of water near each rotator. Dependent on preparation conditions, a minor and variable amount of a different crystal phase may also be present in the monolayer.},
doi = {10.1073/pnas.1712789115},
journal = {Proceedings of the National Academy of Sciences of the United States of America},
number = 38,
volume = 115,
place = {United States},
year = {2018},
month = {3}
}

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Works referenced in this record:

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005

  • Weigend, Florian; Ahlrichs, Reinhart
  • Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
  • DOI: 10.1039/b508541a