Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F21%3A00121736" target="_blank" >RIV/00216224:14310/21:00121736 - isvavai.cz</a>

Result on the web

<a href="https://www.tandfonline.com/doi/full/10.1080/02678292.2021.1907626" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/02678292.2021.1907626</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/02678292.2021.1907626" target="_blank" >10.1080/02678292.2021.1907626</a>

Result language

angličtina

Original language name

Molecular packing analysis of the crystal smectic E phase of a benzothieno-benzothiophene derivative by a combined experimental / computational approach

Original language description

The molecule 2-decyl-7-phenyl[1]benzothieno[3,2-b][1]benzothiophene has gained a lot of attention since high charge carrier mobility was observed in thin film transistors. Its thermotropic liquid crystalline states may play an important role in the thin film formation since the smectic A and the crystal smectic E phase (SmE) are claimed to be pre-stages of the final bulk structure. To understand the phase diversity, structural characterisation of solution processed thin films is performed by X-ray diffraction in the complete temperature range up to the isotropic state at 240 degrees C. The diffraction pattern of the SmE phase is analysed in detail. Peak broadening analysis reveals that the crystallographic order across the smectic layers is larger than the order along the smectic layers. A combined experimental and computational approach is used to determine the molecular packing within the SmE phase. It leads to a number of different packing motifs. A comparison of the calculated diffraction pattern with the experimental results reveals that nano-segregation is present within the SmE phase. Energy consideration clearly favours a herringbone arrangement of the aromatic units. The nano-segregation within the SmE phase with herringbone packing of the aromatic units is accompanied with interdigitation of side chains from neighbouringherringbone layers.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Liquid Crystals

ISSN

0267-8292

e-ISSN

1366-5855

Volume of the periodical

48

Issue of the periodical within the volume

13

Country of publishing house

GB - UNITED KINGDOM

Number of pages

9

Pages from-to

1888-1896

UT code for WoS article

000646958700001

EID of the result in the Scopus database

2-s2.0-85105195700