PMID- 23033895
OWN - NLM
STAT- MEDLINE
DCOM- 20130326
LR  - 20121101
IS  - 1520-5207 (Electronic)
IS  - 1520-5207 (Linking)
VI  - 116
IP  - 43
DP  - 2012 Nov 1
TI  - On the morphology of a discotic liquid crystalline charge transfer complex.
PG  - 13098-105
LID - 10.1021/jp306412u [doi]
AB  - Discotic liquid crystalline (DLC) charge transfer (CT) complexes, which combine 
      visible light absorption with rapid charge transfer characteristics within the CT 
      complex, can have a great potential for photovoltaic applications when they can 
      be made to self-assemble in a bulk heterojunction arrangement with separate 
      channels for electron and hole conduction. However, the morphology of some liquid 
      crystalline CT complexes has been under debate for many years. In particular, the 
      liquid crystalline CT complex built from the electron acceptor 
      2,4,7-trinitro-9-fluorenone (TNF) and discotic molecules has been reported to 
      have the TNF "sandwiched" either between the discotic molecules within the same 
      column or between the columns within the aliphatic tails of the discotic 
      molecules. We present a detailed structural study of the prototypic 1:1 mixture 
      of the discotic 2,3,6,7,10,11-hexakis(hexyloxy)triphenylene (HAT6) and TNF. 
      Nuclear magnetic resonance (NMR) line widths and cross-polarization rates are 
      consistent with the picosecond time scale anisotropic thermal motions of the HAT6 
      and TNF molecules previously observed. By computational integration of Rietveld 
      refinement analyses of neutron diffraction patterns with density experiments and 
      short-range structural constraints from heteronuclear 2D NMR, we determine that 
      the TNF molecules are vertically oriented between HAT6 columns. The data provide 
      the insight that a morphology of separate hole conducting channels of HAT6 
      molecules can be realized in the liquid crystalline CT complex.
FAU - Haverkate, Lucas A
AU  - Haverkate LA
AD  - RID, Faculty of Applied Sciences, Delft University of Technology, Delft, The 
      Netherlands.
FAU - Zbiri, Mohamed
AU  - Zbiri M
FAU - Johnson, Mark R
AU  - Johnson MR
FAU - Deme, Bruno
AU  - Deme B
FAU - de Groot, Huub J M
AU  - de Groot HJ
FAU - Lefeber, Fons
AU  - Lefeber F
FAU - Kotlewski, Arkadiusz
AU  - Kotlewski A
FAU - Picken, Stephen J
AU  - Picken SJ
FAU - Mulder, Fokko M
AU  - Mulder FM
FAU - Kearley, Gordon J
AU  - Kearley GJ
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20121019
PL  - United States
TA  - J Phys Chem B
JT  - The journal of physical chemistry. B
JID - 101157530
RN  - 0 (Chrysenes)
RN  - 0 (Fluorenes)
RN  - 18WX3373I0 (triphenylene)
RN  - B2290YT0WB (2,4,7-trinitrofluorenone)
SB  - IM
MH  - Absorption
MH  - Chrysenes/chemistry
MH  - Electron Transport
MH  - Fluorenes/chemistry
MH  - Light
MH  - Liquid Crystals/*chemistry
MH  - Models, Molecular
MH  - Molecular Conformation
EDAT- 2012/10/05 06:00
MHDA- 2013/03/27 06:00
CRDT- 2012/10/05 06:00
PHST- 2012/10/05 06:00 [entrez]
PHST- 2012/10/05 06:00 [pubmed]
PHST- 2013/03/27 06:00 [medline]
AID - 10.1021/jp306412u [doi]
PST - ppublish
SO  - J Phys Chem B. 2012 Nov 1;116(43):13098-105. doi: 10.1021/jp306412u. Epub 2012 
      Oct 19.