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36
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56649111844
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-
Crystal data for 1, C23H14ClN 4O3Re·1/2CH2Cl2, M, 658.49, monoclinic, space group I2/a (alt. C2/c, No. 15, a, 13.5854(10, b, 18.1464(13, c, 18.5411(13) Å, β, 104.632(1)°, U, 4422.6(9) Å3, Z, 8, Dc, 1.978 Mg/m3, μ(Mo-Kα, 5.772 mm-1, T, 150(2) K; 5063 unique reflections (Rint, 0.048, Final R1 [4526 I > 2σ(I, 0.0265, wR2 all data, 0.0760
-
2 (all data) = 0.0760,
-
-
-
-
37
-
-
56649085729
-
-
Crystal data for 3, C21H8ClF 2N4O3Re, M, 623.96, monoclinic, space group P21/n (alt. P21/c, No. 14, a, 6.4966(2, b, 23.2065(6, c, 12.7762(3) Å, β, 97.7463(15)°, U, 1908.61(9) Å3, Z, 4, Dc, 2.171 Mg/m3, μ(Mo-Kα, 6.560 mm-1, T, 120(2) K; 4378 unique reflections (R int, 0.046, Final R1 [3975 I > 2σ(I, 0.0312, wR2 all data, 0.0654
-
2 (all data) = 0.0654,
-
-
-
-
38
-
-
56649087252
-
-
and (c) Crystal data for 4, C21H8Cl 3N4O3Re·1/2C4H8O, M, 692.92, monoclinic, space group C2/c (No. 15, a, 19.958(2) b, 18.054(2, c, 13.530(2) Å, β, 116.562(2)°, U, 4360.5(15) Å3, Z, 8, Dc, 2.111 Mg/m3, μ(Mo-Kα, 5.980 mm -1, T, 150(2) K; 4906 unique reflections (R int, 0.024, Final R1 [4176 I > 2σ(I, 0.0261, wR2 all data, 0.0722
-
2 (all data) = 0.0722.
-
-
-
-
39
-
-
0038023343
-
-
Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
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Chem. Phys
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Baerends, E.J.1
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41
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0000216001
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Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
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Can. J. Phys
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Vosko, S.H.1
Wilk, L.2
Nusair, M.3
-
46
-
-
0012808406
-
-
Towrie, M.; Grills, D. C.; Dyer, J.; Weinstein, J. A.; Matousek, P.; Barton, R.; Bailey, P. D.; Sabramaniam, N.; Kwok, W. M.; Ma, C.; Phillips, D.; Parker, A. W.; George, M. W. Appl. Spectrosc. 2003, 57, 367.
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Towrie, M.1
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Weinstein, J.A.4
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Bailey, P.D.7
Sabramaniam, N.8
Kwok, W.M.9
Ma, C.10
Phillips, D.11
Parker, A.W.12
George, M.W.13
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47
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56649104326
-
-
ox) are chemically irreversible.
-
ox) are chemically irreversible.
-
-
-
-
48
-
-
56649099654
-
-
red1 values correlate linearly with the Hammett parameters for the substituent X.
-
red1 values correlate linearly with the Hammett parameters for the substituent X.
-
-
-
-
49
-
-
56649121122
-
-
The UV/visible spectra of 1-5 are dominated by the intense IL(π-π*) transitions centred around 250-380 nm. The structured band centred at 340-400 nm is characteristic of an IL(π-π*) transition of the dppz ligand. These bands and the higher-lying phen-like IL(π-π*) transitions (ca. 300 nm) increase in energy with the increase in acceptor ability of X. The lower energy broad band at about 420 nm, which appears as shoulder under the characteristic dppz IL(π-π*) structured band, becomes more prominent as the acceptor ability of X increases and this band is assigned to the MLCT (phen) transition.
-
The UV/visible spectra of 1-5 are dominated by the intense IL(π-π*) transitions centred around 250-380 nm. The structured band centred at 340-400 nm is characteristic of an IL(π-π*) transition of the dppz ligand. These bands and the higher-lying phen-like IL(π-π*) transitions (ca. 300 nm) increase in energy with the increase in acceptor ability of X. The lower energy broad band at about 420 nm, which appears as shoulder under the characteristic dppz IL(π-π*) structured band, becomes more prominent as the acceptor ability of X increases and this band is assigned to the MLCT (phen) transition.
-
-
-
-
50
-
-
0001156690
-
-
(a) Johnson, F. P. A.; George, M. W.; Hartl, F.; Turner, J. J. Organometallics 1996, 15, 3374.
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53
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0001341870
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(b) Klein, A.; Vogler, C.; Kaim, W. Organometallics 1996, 15, 236-244.
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Klein, A.1
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37049076406
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Schafer, R.; Kaim, W.; Moscherosch, M.; Krejcik, M. J. Chem. Soc., Chem. Commun. 1992, 834.
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Schafer, R.1
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55
-
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33749150162
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Collison, D.; Mabbs, F. E.; McInnes, E. J. L.; Taylor, K. J.; Welch, A. J.; Yellowlees, L. J. J. Chem. Soc., Dalton Trans. 1996, 329.
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Collison, D.1
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Yellowlees, L.J.6
-
57
-
-
56649107069
-
-
2)], in spite of the stronger electron withdrawing ability of Cl vs F. This is probably due to overestimation in the stabilization effect of p/s overlap for fluorine in our DFT calculations.
-
2)], in spite of the stronger electron withdrawing ability of Cl vs F. This is probably due to overestimation in the stabilization effect of p/s overlap for fluorine in our DFT calculations.
-
-
-
-
58
-
-
56649091845
-
-
Fβ = 2.69.
-
Fβ = 2.69.
-
-
-
-
59
-
-
56649119570
-
-
3, F and Cl) calculated in the gas phase were compared with experimental structures, obtained from the X-ray diffraction. Calculated structures show good agreement with experimental data.
-
3, F and Cl) calculated in the gas phase were compared with experimental structures, obtained from the X-ray diffraction. Calculated structures show good agreement with experimental data.
-
-
-
-
60
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-
0011267968
-
-
(a) Turner, J. J.; George, M. W.; Johnson, F. P. A.; Westwell, J. R. Coord. Chem. Rev. 1993, 125, 101.
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Turner, J.J.1
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62
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0036026572
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33846640110
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64
-
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56649110349
-
-
In the 1900-2000 cm-1 spectral region fitting of the spectra to more than one excited state was complicated. Therefore the minimum number of Lorentzian bands was employed and no attempt was made to distinguish between the MLCT (phen) and MLCT (phz) features
-
-1 spectral region fitting of the spectra to more than one excited state was complicated. Therefore the minimum number of Lorentzian bands was employed and no attempt was made to distinguish between the MLCT (phen) and MLCT (phz) features.
-
-
-
-
65
-
-
56649114924
-
-
The low intensity of the MLCT bands of 1 made it difficult to fit the lower frequency bands in the, Fitting using two Lorentzian bands for this MLCT feature did not produce a significantly better fit
-
-1 region and one Lorentzian band for MLCT features was employed instead of two. Fitting using two Lorentzian bands for this MLCT feature did not produce a significantly better fit.
-
(1900)
-1 region and one Lorentzian band for MLCT features was employed instead of two
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-
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66
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0037149962
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Dyer, J.; Grills, D. C.; Matousek, P.; Parker, A. W.; Towrie, M.; Weinstein, J. A.; George, M. W. Chem. Commun. 2002, 872.
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Dyer, J.1
Grills, D.C.2
Matousek, P.3
Parker, A.W.4
Towrie, M.5
Weinstein, J.A.6
George, M.W.7
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68
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56649097938
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Both vibrational cooling and MLCT (phen) to MLCT (phz) conversion contribute to the observed TRIR signal at early times
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Both vibrational cooling and MLCT (phen) to MLCT (phz) conversion contribute to the observed TRIR signal at early times.
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69
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56649085728
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3OH was assigned to MLCT (phz) excited state with excited state lifetime of ca 30 ps.
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3OH was assigned to MLCT (phz) excited state with excited state lifetime of ca 30 ps.
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70
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0001481916
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Schoonover, J. R.; Bates, W. D.; Meyer, T. J. Inorg. Chem. 1995, 34, 6421.
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(1995)
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Schoonover, J.R.1
Bates, W.D.2
Meyer, T.J.3
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72
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34447635741
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Amoroso, A. J.; Coogan, M. P.; Dunne, J. E.; Fernandez-Moreira, V.; Hess, J. B.; Hayes, A. J.; Lloyd, D.; Millet, C.; Pope, S. J. A.; Williams, C. Chem. Commun. 2007, 3066-3068.
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(2007)
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Amoroso, A.J.1
Coogan, M.P.2
Dunne, J.E.3
Fernandez-Moreira, V.4
Hess, J.B.5
Hayes, A.J.6
Lloyd, D.7
Millet, C.8
Pope, S.J.A.9
Williams, C.10
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