Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF5CH2SO3 -, SF5CHFSO3 -, and SF5CF2SO3

Salts of the donor molecule, bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET), with pentafluorothiomethylsulfonate (SF5CX2SO3 -, X = H or F) anions have been prepared. Three phases, β‘ ‘-(ET)2SF5CH2SO3, β‘-(ET)2SF5CF2SO3, and β‘ ‘-(ET)2SF5CHFSO3 were obtained by electrocrystallization with the...

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Veröffentlicht in:Chemistry of materials 2000-02, Vol.12 (2), p.343-351
Hauptverfasser: Ward, Brian H, Schlueter, John A, Geiser, Urs, Wang, H. Hau, Morales, Emilio, Parakka, James P, Thomas, Seddon Y, Williams, Jack M, Nixon, Paul G, Winter, R. W, Gard, Gary L, Koo, H.-J, Whangbo, M.-H
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container_issue 2
container_start_page 343
container_title Chemistry of materials
container_volume 12
creator Ward, Brian H
Schlueter, John A
Geiser, Urs
Wang, H. Hau
Morales, Emilio
Parakka, James P
Thomas, Seddon Y
Williams, Jack M
Nixon, Paul G
Winter, R. W
Gard, Gary L
Koo, H.-J
Whangbo, M.-H
description Salts of the donor molecule, bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET), with pentafluorothiomethylsulfonate (SF5CX2SO3 -, X = H or F) anions have been prepared. Three phases, β‘ ‘-(ET)2SF5CH2SO3, β‘-(ET)2SF5CF2SO3, and β‘ ‘-(ET)2SF5CHFSO3 were obtained by electrocrystallization with the corresponding LiSF5CX2SO3 electrolytes. The structures of these salts were determined by single-crystal X-ray diffraction, and their physical properties were examined by electrical resistivity measurements as well as by ESR and Raman spectroscopy. The β‘ ‘-(ET)2SF5CH2SO3, β‘ ‘-(ET)2SF5CHFSO3 and β‘-(ET)2SF5CF2SO3 salts are considerably different in their crystal structures, physical properties, and electronic structures despite the similarity in the structures of the SF5CX2SO3 - (X = H, F) anions. The β‘ ‘-(ET)2SF5CH2SO3 salt has two kinds of ET donor molecules with considerably different charge densities. The electronic structure of β‘ ‘-(ET)2SF5CHFSO3 has both one-dimensional (1D) and two-dimensional (2D) Fermi surfaces which are similar to those found in the organic superconductor β‘ ‘-(ET)2SF5CH2CF2SO3. The ESR data for the β‘-(ET)2SF5CF2SO3 salt indicate that it opens a spin gap below 45 K. The differences in the physical properties of the three salts were analyzed by calculating the HOMO−HOMO interaction energies between nearest-neighbor ET molecules in their donor molecule layers.
doi_str_mv 10.1021/cm990238q
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The β‘ ‘-(ET)2SF5CH2SO3, β‘ ‘-(ET)2SF5CHFSO3 and β‘-(ET)2SF5CF2SO3 salts are considerably different in their crystal structures, physical properties, and electronic structures despite the similarity in the structures of the SF5CX2SO3 - (X = H, F) anions. The β‘ ‘-(ET)2SF5CH2SO3 salt has two kinds of ET donor molecules with considerably different charge densities. The electronic structure of β‘ ‘-(ET)2SF5CHFSO3 has both one-dimensional (1D) and two-dimensional (2D) Fermi surfaces which are similar to those found in the organic superconductor β‘ ‘-(ET)2SF5CH2CF2SO3. The ESR data for the β‘-(ET)2SF5CF2SO3 salt indicate that it opens a spin gap below 45 K. 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The ESR data for the β‘-(ET)2SF5CF2SO3 salt indicate that it opens a spin gap below 45 K. 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Hau</creatorcontrib><creatorcontrib>Morales, Emilio</creatorcontrib><creatorcontrib>Parakka, James P</creatorcontrib><creatorcontrib>Thomas, Seddon Y</creatorcontrib><creatorcontrib>Williams, Jack M</creatorcontrib><creatorcontrib>Nixon, Paul G</creatorcontrib><creatorcontrib>Winter, R. W</creatorcontrib><creatorcontrib>Gard, Gary L</creatorcontrib><creatorcontrib>Koo, H.-J</creatorcontrib><creatorcontrib>Whangbo, M.-H</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><jtitle>Chemistry of materials</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ward, Brian H</au><au>Schlueter, John A</au><au>Geiser, Urs</au><au>Wang, H. Hau</au><au>Morales, Emilio</au><au>Parakka, James P</au><au>Thomas, Seddon Y</au><au>Williams, Jack M</au><au>Nixon, Paul G</au><au>Winter, R. W</au><au>Gard, Gary L</au><au>Koo, H.-J</au><au>Whangbo, M.-H</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF5CH2SO3 -, SF5CHFSO3 -, and SF5CF2SO3</atitle><jtitle>Chemistry of materials</jtitle><addtitle>Chem. Mater</addtitle><date>2000-02-21</date><risdate>2000</risdate><volume>12</volume><issue>2</issue><spage>343</spage><epage>351</epage><pages>343-351</pages><issn>0897-4756</issn><eissn>1520-5002</eissn><abstract>Salts of the donor molecule, bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF or ET), with pentafluorothiomethylsulfonate (SF5CX2SO3 -, X = H or F) anions have been prepared. Three phases, β‘ ‘-(ET)2SF5CH2SO3, β‘-(ET)2SF5CF2SO3, and β‘ ‘-(ET)2SF5CHFSO3 were obtained by electrocrystallization with the corresponding LiSF5CX2SO3 electrolytes. The structures of these salts were determined by single-crystal X-ray diffraction, and their physical properties were examined by electrical resistivity measurements as well as by ESR and Raman spectroscopy. The β‘ ‘-(ET)2SF5CH2SO3, β‘ ‘-(ET)2SF5CHFSO3 and β‘-(ET)2SF5CF2SO3 salts are considerably different in their crystal structures, physical properties, and electronic structures despite the similarity in the structures of the SF5CX2SO3 - (X = H, F) anions. The β‘ ‘-(ET)2SF5CH2SO3 salt has two kinds of ET donor molecules with considerably different charge densities. The electronic structure of β‘ ‘-(ET)2SF5CHFSO3 has both one-dimensional (1D) and two-dimensional (2D) Fermi surfaces which are similar to those found in the organic superconductor β‘ ‘-(ET)2SF5CH2CF2SO3. The ESR data for the β‘-(ET)2SF5CF2SO3 salt indicate that it opens a spin gap below 45 K. The differences in the physical properties of the three salts were analyzed by calculating the HOMO−HOMO interaction energies between nearest-neighbor ET molecules in their donor molecule layers.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><doi>10.1021/cm990238q</doi><tpages>9</tpages></addata></record>
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source ACS Publications
subjects Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Conductivity of specific materials
Electron density of states and band structure of crystalline solids
Electron states
Electronic transport in condensed matter
Exact sciences and technology
Heterocyclic compounds
Organic compounds
Physics
Polymers and organic compounds
Polymers
organic compounds (including organic semiconductors)
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
title Comparison of the Crystal and Electronic Structures of Three 2:1 Salts of the Organic Donor Molecule BEDT-TTF with Pentafluorothiomethylsulfonate Anions SF5CH2SO3 -, SF5CHFSO3 -, and SF5CF2SO3
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