PMID- 20136137
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20100602
LR  - 20100224
IS  - 1520-5126 (Electronic)
IS  - 0002-7863 (Linking)
VI  - 132
IP  - 8
DP  - 2010 Mar 3
TI  - Resonating valence bond and sigma-charge density wave phases in a benzannulated 
      phenalenyl radical.
PG  - 2684-94
LID - 10.1021/ja908768a [doi]
AB  - We report the preparation of the first benzannulated phenalenyl neutral radical 
      conductor (18), and we show that the compound displays unprecedented solid state 
      behavior: the structure is dominated by two sets of intermolecular interactions: 
      (1) a pi-chain structure with superimposed pi-overlap of the benzannulated 
      phenalenyls along [0 0 1], and (2) an interchain overlap involving a pair of 
      carbon atoms (C4) along [0 1 0]. The pi-chain-type stacking motif is reminiscent 
      of previously reported phenalenyl radicals and the room temperature structure 
      (space group P2/c) together with the conductivity of sigma(RT) = 0.03 S/cm and 
      the Pauli-like magnetic susceptibility are best described by the resonating 
      valence bond (RVB) model. The interchain interaction is unstable with respect to 
      the formation of a sigma-charge density wave (sigma-CDW) involving pairs of C4 
      carbon atoms between adjacent radicals and this phase is characterized by the 
      P2(1)/c space group which involves a doubling of the unit cell along the [0 1 0] 
      direction. The RVB and CDW phases compete for structural occupancy throughout the 
      whole temperature range (15-293 K) with the RVB phase predominating at 15 and 293 
      K and the sigma-CDW phase achieving a maximum structural occupancy of about 60% 
      at 150 K where it produces clearly discernible effects on the magnetism and 
      conductivity.
FAU - Bag, Pradip
AU  - Bag P
AD  - Department of Chemistry, University of California, Riverside, California 
      92521-0403, USA.
FAU - Itkis, Mikhail E
AU  - Itkis ME
FAU - Pal, Sushanta K
AU  - Pal SK
FAU - Donnadieu, Bruno
AU  - Donnadieu B
FAU - Tham, Fook S
AU  - Tham FS
FAU - Park, Hyunsoo
AU  - Park H
FAU - Schlueter, John A
AU  - Schlueter JA
FAU - Siegrist, Theo
AU  - Siegrist T
FAU - Haddon, Robert C
AU  - Haddon RC
LA  - eng
PT  - Journal Article
PL  - United States
TA  - J Am Chem Soc
JT  - Journal of the American Chemical Society
JID - 7503056
EDAT- 2010/02/09 06:00
MHDA- 2010/02/09 06:01
CRDT- 2010/02/09 06:00
PHST- 2010/02/09 06:00 [entrez]
PHST- 2010/02/09 06:00 [pubmed]
PHST- 2010/02/09 06:01 [medline]
AID - 10.1021/ja908768a [doi]
PST - ppublish
SO  - J Am Chem Soc. 2010 Mar 3;132(8):2684-94. doi: 10.1021/ja908768a.