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77149124650
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Because of these findings and the inherent uncertainties that would accompany a deconvolution of the highly overlapping bands, we refrained from a derivation of global-band or single-transition oscillator strengths from solution absorption spectra
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Because of these findings and the inherent uncertainties that would accompany a deconvolution of the highly overlapping bands, we refrained from a derivation of global-band or single-transition oscillator strengths from solution absorption spectra.
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66
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0003938698
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Derivative spectroscopy is well suited for analysing shoulders and overlapping bands, see, for example, Springer, Berlin
-
Derivative spectroscopy is well suited for analysing shoulders and overlapping bands, see, for example, H.-H. Perkampus, UV-VIS Spectroscopy and Its Applications, Springer, Berlin, 1992, pp. 88-94.
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(1992)
UV-VIS Spectroscopy and Its Applications
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Perkampus, H.-H.1
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67
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77149157035
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The fluorescence excitation spectra are independent of emission wavelength and basically match the absorption spectra
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The fluorescence excitation spectra are independent of emission wavelength and basically match the absorption spectra.
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68
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77149143300
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f yields an even better agreement. See Table S2 in the Supporting Information.
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f yields an even better agreement. See Table S2 in the Supporting Information.
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69
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0001323770
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M. Kollmannsberger, K. Rurack, U. Resch-Genger, J. Daub, J. Phys. Chem. A 1998, 102, 10211-10220.
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70
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77149122481
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VH) in which r=anisotropy, F=fluorescence intensity and subscripts V and H represent vertically and horizontally aligned polarisers.
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VH) in which r=anisotropy, F=fluorescence intensity and subscripts V and H represent vertically and horizontally aligned polarisers.
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71
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77149145264
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The higher transitions (<400 nm) are presumably mixed and involve various molecular orbitals localised asymmetrically on the dihydronaphthalene- BODIPY fragment. Since these transitions are not relevant within the context of this manuscript, no further assignment was attempted.
-
The higher transitions (<400 nm) are presumably mixed and involve various molecular orbitals localised asymmetrically on the dihydronaphthalene- BODIPY fragment. Since these transitions are not relevant within the context of this manuscript, no further assignment was attempted.
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-
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72
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77149127800
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Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanaya
-
Gaussian 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
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73
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77149171225
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To find the best compromise between reasonable processing times and sufficiently accurate modelling for our present purposes, we first performed a theoretical treatment of 1a with the B3LYP functional and different basis sets (6-31G, 6-31G(d, and 6-31G(d,p, and compared key structural parameters thus obtained with experimental results from X-ray analysis (see Table S3 in the Supporting Information for an overview, These trials revealed good agreement of the experimental results with the results obtained for the 6-31G(d) and 6-31G(d,p) basis sets and that the latter do not show significant differences. The 6-31G(d) basis set was thus chosen here
-
To find the best compromise between reasonable processing times and sufficiently accurate modelling for our present purposes, we first performed a theoretical treatment of 1a with the B3LYP functional and different basis sets (6-31G, 6-31G(d), and 6-31G(d,p)) and compared key structural parameters thus obtained with experimental results from X-ray analysis (see Table S3 in the Supporting Information for an overview). These trials revealed good agreement of the experimental results with the results obtained for the 6-31G(d) and 6-31G(d,p) basis sets and that the latter do not show significant differences. The 6-31G(d) basis set was thus chosen here.
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-
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74
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77149170437
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pp found here, 29.4 and 29.9° for 1c and 1d, respectively.
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pp found here, 29.4 and 29.9° for 1c and 1d, respectively.
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75
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77149151293
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[30, 35]
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[30, 35]
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76
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0347607033
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84962360846
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Arbeloa López, T.4
López Arbeloa, I.5
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79
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77149165174
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0 transition in the model dyes.
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0 transition in the model dyes.
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80
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0001932131
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T. Gareis, C. Huber, O. S. Wolfbeis, J. Daub, Chem. Commun. 1997, 1717-1718.
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82
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Rurack, K.8
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83
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77149156047
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a data obtained by fluorescence agree well with those measured by absorption for all the dyes investigated here (±0.04 units). However, in contrast to the strong increase in fluorescence, protonation is only visible by a shift of the main BODIPY band of about 3 nm (3b) to 13 nm (10b) in absorption.
-
a data obtained by fluorescence agree well with those measured by absorption for all the dyes investigated here (±0.04 units). However, in contrast to the strong increase in fluorescence, protonation is only visible by a shift of the main BODIPY band of about 3 nm (3b) to 13 nm (10b) in absorption.
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-
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86
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77149178793
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With an ethylene bridge between N and S/O, through-space and through-bond inductive effects might both play a role
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With an ethylene bridge between N and S/O, through-space and through-bond inductive effects might both play a role.
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87
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34247881734
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B. García-Acosta, R. Martínez-Máñez, F. Sancenón, J. Soto, K. Rurack, M. Spieles, E. García-Breijo, L. Gil, Inorg. Chem. 2007, 46, 3123-3135.
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Spieles, M.6
García-Breijo, E.7
Gil, L.8
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88
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75649107223
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+ at the considerably low buffer concentrations employed in that study.
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+ at the considerably low buffer concentrations employed in that study.
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89
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0001830145
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T. Werner, C. Huber, S. Heinl, M. Kollmannsberger, J. Daub, O. S. Wolfbeis, Fresenius J. Anal. Chem. 1997, 359, 150-154.
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