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EDO-TTF (Read 7116 times)
Gerrit-Jan Linker
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EDO-TTF
17.01.08 at 21:21:53
 
EDO-TTF
 
(EDOTTF)2PF6 is an organic salt with 3/4-filled-band (1/4-filled in terms of holes) which forms an organic metal.
 
The quasi-one dimensional organic conductor (EDO-TTF)2PF6 shows a metal-insulator transition, which complies with the cooperative features of the tetramerization of EDO-TTF, the charge ordering of 0110 pattern, and the ordering of anion at ca. 280 K or 7 °C.
 
The mechanism of this transition is the catastrophic cooperation of multiple instabilities: Peierls instability, charge order and anion ordering.[1]
 
The tetramere in the low temperature phase consists of 2 bent (B) en 2 flattened (F) molecules with the B-F-F-B pattern.
 
The PF6 anions rotate isotropically above TMI and anisotroppically below TMI. TMI is the temperature at the metal-insulator boundary.
 
Strain applied along the intralayer direction slightly enhances the transition whereas when applied in an interlayer direction assists it distinctly.
 
EDO-TTF=ethylenedioxytetrathiafulvalene
 
 
     O    S       S
   /   \ /   \   /   \
  |     ||     =     ||
   \   /  \  /   \   /
     O     S      S

C (Z= 6): 1s22s22p2
O (Z= 8): 1s22s22p4
S (Z=16): 1s22s22p63s23p4
 
Sum of atomic total energies (MOLCAS RASSCF; 6-31G**): -2042.68 a.u.
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1220439593/0#1
 
EDOTTF: C8H6S4O2
Mass: 262.392 amu
 
Uncharged monomer:
134 electrons per monomer. The ground state has a total spin = 0, a multiplicity = 1: a singlet and 2 electrons in each of the 67 lowest MO's.  
 
Uncharged dimer:
238 electrons. 134 occupied MO's in the ground state.
 
Other EDO-TTF substances are (EdoTTF)2X where X=PF6, GaCl4 and ReO4
 
References:
[1]Saito, K; Ikeuchi, S; Ota, A; Yamochi, H; Saito, G                  Entropic evidence for cooperation of multiple instabilities upon a metal-insulator transition in (EDO-TTF)(2)PF6, Chemical Physics Letters,  
Volume 401, Issues 1-3, 1 January 2005, Pages 76-79
 
See also:
http://www.ossc.kuchem.kyoto-u.ac.jp/yamochi/details/present/050120_21COE.pdf
Ultra-fast photoinducedgigantic metallization in quarter filled organic A2B salts: (EDO-TTF)2PF6
http://www.lptl.jussieu.fr/2005_fiap/Presentations/Presentation/presentation_Gue rin.pdf
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« Last Edit: 30.03.16 at 12:29:45 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Re: EDO-TTF
Reply #1 - 03.04.08 at 09:45:01
 
EDO-TTF in the Literature:
 
Large electric-potential bias in an EDO-TTF tetramer as a major mechanism of charge ordering observed in its PF6 salt: A density functional theory study  
http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=PRBMDO 000077000007075120000001&idtype=cvips&prog=normal
A novel metal–insulator phase transition observed in (EDO-TTF)2PF6
http://www.rsc.org/publishing/journals/JM/article.asp?doi=b206293c
http://www.rsc.org/suppdata/jm/b2/b206293c/index.sht
 
 
Books:
TTF chemistry: fundamentals and applications of tetrathiafulvalene
http://books.google.nl/books?id=Tu4jOpgl3w0C&printsec=frontcover#v=onepage&a mp;q=&f=false
Radical cation salts of EDO-TTF
http://books.google.com/books?id=VgCrMqOlCh4C&pg=PT121&dq=edo-ttf&lr =#v=onepage&q=edo-ttf&f=false
Multifunctional conducting molecular materials, Volume 100; Volume 189 By Gunzi Saito
Halogen bonding: fundamentals and applications
http://books.google.com/books?id=R9vFZJHiUjsC&pg=PA193&dq=edo-ttf&lr =#v=onepage&q=edo-ttf&f=false
Crystalline molecular complexes and compounds: structures and ..., Volume 2, Frank H. Herbstein
  Chapter 13: Charge Transfer molecules with delocalised pi pi* interaction - introduction and general survey.
http://books.google.nl/books?id=OnSG9cMHqnkC&lpg=PA935&ots=bROv2Zsy3y&am p;dq=dibenzene%20ttf&pg=PA925#v=onepage&q=&f=false
  Chapter 14: Layered molecules with intra-molecular donor-acceptor interactions
http://books.google.nl/books?id=OnSG9cMHqnkC&lpg=PA935&ots=bROv2Zsy3y&am p;dq=dibenzene%20ttf&pg=PA959#v=onepage&q=&f=false
  Chapter 17!!
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« Last Edit: 17.09.09 at 10:02:11 by Gerrit-Jan Linker »  

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Re: EDO-TTF
Reply #2 - 16.04.09 at 09:59:03
 
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Mass EDO-TTF
Reply #3 - 15.09.09 at 21:33:31
 
Mass EDO-TTF
 
Different mass due to isotopes.
 
Mass  
262 74%
263 9%
264 14%
265 2%
266 1%
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