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J. S. Miller, Plenum Press, New York
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Extended Linear Chain Compounds, ed. J. S. Miller, Plenum Press, New York, 1983, vol. 2 and 3
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7
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0141923194
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J.-M. Lu, S. V. Rosokha, J. K. Kochi J. Am. Chem. Soc., 2003, 125, 12161. and references therein
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Lu, J.-M.1
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8
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85033416665
-
-
Note that the counter-ion interactions were minimized in the earlier studies via the use of bulky cations and/or polar solvents
-
Note that the counter-ion interactions were minimized in the earlier studies via the use of bulky cations and/or polar solvents
-
-
-
-
9
-
-
85033430801
-
-
−. anion-radicals 7aconfirm the diamagnetic nature of their dimeric complexes, but the energetics of singlet/triplet transitions in these species requires a separate study and it will be deferred herein
-
−. anion-radicals 7aconfirm the diamagnetic nature of their dimeric complexes, but the energetics of singlet/triplet transitions in these species requires a separate study and it will be deferred herein
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11
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27144461164
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T. Devic, M. Yuan, J. Adams, D. C. Fredrickson, S. Lee, D. Venkataraman J. Am. Chem. Soc., 2005, 127, 14616.
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15
-
-
85033414811
-
-
Note that the term “pimer” was first employed by Kosower 7bto designate complexes between two (ion-)radical species, which are now described herein as the “dimer”
-
Note that the term “pimer” was first employed by Kosower 7bto designate complexes between two (ion-)radical species, which are now described herein as the “dimer”
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18
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33846578363
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23
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85033422764
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-
2− dimers 8or equatorially, 9to support the π-bonding of the anionic monomers
-
2− dimers 8or equatorially, 9to support the π-bonding of the anionic monomers
-
-
-
-
24
-
-
85033418494
-
-
−. anion-radicals with bulky, non-coordinating cations 5,12
-
−. anion-radicals with bulky, non-coordinating cations 5,12
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28
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0037184498
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S. Fukuzumi, K. Ohkubo, A. T. Okamoto J. Am. Chem. Soc., 2002, 124, 14147.
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30
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85033412520
-
-
The difficulties in isolation of alkyl-substituted p-benzoquinone π-associates precluded the experimental evaluation of the ion-pairing effects in their anion-radicals π-bonding
-
The difficulties in isolation of alkyl-substituted p-benzoquinone π-associates precluded the experimental evaluation of the ion-pairing effects in their anion-radicals π-bonding
-
-
-
-
31
-
-
85033419966
-
-
Note that the bond-length values within the monoanionic benzoquinone moieties reported earlier 5a,15aand herein (vide infra) are intermediate between the quinonoid structure of the quinone and benzenoid structure of the hydroquinone. As such, the drawings in Charts 1 and 3 are intended only for schematic representation of benzoquinone molecules, and do not reflect the actual nature of their bonds
-
Note that the bond-length values within the monoanionic benzoquinone moieties reported earlier 5a,15aand herein (vide infra) are intermediate between the quinonoid structure of the quinone and benzenoid structure of the hydroquinone. As such, the drawings in Charts 1 and 3 are intended only for schematic representation of benzoquinone molecules, and do not reflect the actual nature of their bonds
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32
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0141992722
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J. Yuasa, T. Suenobu, S. Fukuzumi J. Am. Chem. Soc., 2003, 125, 12090.
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J. Yuasa, T. Suenobu, S. Fukuzumi ChemPhysChem, 2006, 7, 942.
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36
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85033424579
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Reported earlier structure of KCA salt 17bshows vertical stacks of the potassium-coordinated chloranil moieties. However, the interatomic separations between cofacial anions in this salt are larger than the sum of the van der Waals radii-in contrast to the π-bonded dyads discussed herein
-
Reported earlier structure of KCA salt 17bshows vertical stacks of the potassium-coordinated chloranil moieties. However, the interatomic separations between cofacial anions in this salt are larger than the sum of the van der Waals radii-in contrast to the π-bonded dyads discussed herein
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46
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85033430021
-
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The structural features of benzoquinone cores in M(L)A salts (Table S1 in the ESI) are consistent with the single negative charge residing on the p-benzoquinone moieties
-
The structural features of benzoquinone cores in M(L)A salts (Table S1 in the ESI) are consistent with the single negative charge residing on the p-benzoquinone moieties
-
-
-
-
47
-
-
85033415840
-
-
+ cation exceed 5.0 Å(i.e. more than the sum of the potassium and oxygen van der Waals radii of 4.3 Å)
-
+ cation exceed 5.0 Å(i.e. more than the sum of the potassium and oxygen van der Waals radii of 4.3 Å)
-
-
-
-
48
-
-
85033421935
-
-
2−(2.83-2.99 Å). Noticeably, these interatomic separations are much shorter than the sum of the van der Waals radii to indicate strong intermolecular bonding between the monomers in all these dimers
-
2−(2.83-2.99 Å). Noticeably, these interatomic separations are much shorter than the sum of the van der Waals radii to indicate strong intermolecular bonding between the monomers in all these dimers
-
-
-
-
49
-
-
85033427042
-
-
2]-820 nm. Thus, the maxima of ion-paired species are blue-shifted relatively to those of separated dimers (the largest blue shift is observed with the NTD dimer). In solutions, the tendency is the same, but the blue shift of the dimers formed from CIP is much less pronounced (Table 2). However, a significant red-shift of solid state spectra relatively to the solutions (as commonly observed for dimeric species of various ion-radicals),5aand relatively minor differences between the solution spectra of various species do not allow to distinguish between various types of cation-coordinated dimers in solutions. As such, the specific modes of anion/cation coordination in solution are uncertain and the data in Table 2 most likely represent the average values characteristic of various types of cation-coordinated (tethered and non-tethered) dimers
-
2]-820 nm. Thus, the maxima of ion-paired species are blue-shifted relatively to those of separated dimers (the largest blue shift is observed with the NTD dimer). In solutions, the tendency is the same, but the blue shift of the dimers formed from CIP is much less pronounced (Table 2). However, a significant red-shift of solid state spectra relatively to the solutions (as commonly observed for dimeric species of various ion-radicals),5aand relatively minor differences between the solution spectra of various species do not allow to distinguish between various types of cation-coordinated dimers in solutions. As such, the specific modes of anion/cation coordination in solution are uncertain and the data in Table 2 most likely represent the average values characteristic of various types of cation-coordinated (tethered and non-tethered) dimers
-
-
-
-
51
-
-
85033413079
-
-
2−π-dimers) reveal that in the absence of the counter-ions, the π-dimer with the longitudial offset is more stable than that with the transversal offset (Table S2 in the ESI). However, the energy of sodium-tethered dimer is lower than the energy of the separated dimer (calculated, for consistency, with the two distant sodium cations)
-
2−π-dimers) reveal that in the absence of the counter-ions, the π-dimer with the longitudial offset is more stable than that with the transversal offset (Table S2 in the ESI). However, the energy of sodium-tethered dimer is lower than the energy of the separated dimer (calculated, for consistency, with the two distant sodium cations)
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Frisch, M.J.1
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Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery, J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Salvador, P.30
Dannenberg, J.J.31
Malick, D.K.32
Rabuck, A.D.33
Raghavachari, K.34
Foresman, J.B.35
Cioslowski, J.36
Ortiz, J.V.37
Baboul, A.G.38
Stefanov, B.B.39
Liu, G.40
Liashenko, A.41
Piskorz, P.42
Komaromi, I.43
Gomperts, R.44
Martin, R.L.45
Fox, D.J.46
Keith, T.47
Al-Laham, M.A.48
Peng, C.Y.49
Nanayakkara, A.50
Challacombe, M.51
Gill, P.M.W.52
Johnson, B.53
Chen, W.54
Wong, M.W.55
Andres, J.L.56
Gonzalez, C.57
Head-Gordon, M.58
Replogle, E.S.59
Pople, J.A.60
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