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The importance of relative conformations in the substituent effects between substituents and probe sites is pointed out. See, for example: Bordwen, K.; Grubbs, E. J. Angular Dependence of Dipolar Substituent Effects. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley & Sons: New York, 1993; 19, pp 183-224. See also refs cited therein.
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The importance of relative conformations in the substituent effects between substituents and probe sites is pointed out. See, for example: Bordwen, K.; Grubbs, E. J. Angular Dependence of Dipolar Substituent Effects. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley & Sons: New York, 1993; Vol. 19, pp 183-224. See also refs cited therein.
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26
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84986617286
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A basic set containing substituents of differing relative polar and resonance effects has been suggested: two from NMe2, OMe, NH 2, two halogens but not both Cl and Br, Me, H, and two electron-withdrawing groups. From a spectroscopic point of view, to avoid any specific interactions, any d-orbitals, or any mass effect, the following substituents are recommended: Y, NMe2, OMe, F, Cl, Me, H, and two from CF3, CN, COY, and NO2. See: Topsom, R. D. The Nature and Analysis of Substituent Electronic Effects. In Progress in Physical Organic Chemistry; Taft, R. W, Ed, John Wiley & Sons; New York, 1976; 12, pp 1-20
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2. See: Topsom, R. D. The Nature and Analysis of Substituent Electronic Effects. In Progress in Physical Organic Chemistry; Taft, R. W., Ed.; John Wiley & Sons; New York, 1976; Vol. 12, pp 1-20.
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27
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34848822372
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3 solutions were used for NMR measurements. The concentrations would be lower for the compounds of low solubility, such as 1j and 2j, especially at 213 K. However, the concentration dependence of δ(H) and δ(C) of 1 and 2 is usually small when they are less than 0.050 M.
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3 solutions were used for NMR measurements. The concentrations would be lower for the compounds of low solubility, such as 1j and 2j, especially at 213 K. However, the concentration dependence of δ(H) and δ(C) of 1 and 2 is usually small when they are less than 0.050 M.
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0345491105
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Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
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Frisch, M. J. et al. Gaussian 03, revision D.02; Gaussian, Inc.: Wallingford CT, 2004.
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Frisch, M. J. et al. Gaussian 03, revision D.02; Gaussian, Inc.: Wallingford CT, 2004.
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34848829011
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Glendening, E. D, Reed, A. E, Carpenter, J. E, Weinhold, F. NBO, version 3.1
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Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1.
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33
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34848871133
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The deviation of the data for Y = a is often observed in such plots; however, the reason is not clear.
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The deviation of the data for Y = a is often observed in such plots; however, the reason is not clear.
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34
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34848837182
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SCS, which must be responsible for the poor correlation.
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SCS, which must be responsible for the poor correlation.
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35
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34848829649
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SCS is also analyzed as two correlations: y = 1.300x -7.538 (r = 0.9999) for Y = b, c, and e, and y = 0.901x -3.831 (r = 0.999) for Y = d, f-j, although data for Y = a deviate the line.
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SCS is also analyzed as two correlations: y = 1.300x -7.538 (r = 0.9999) for Y = b, c, and e, and y = 0.901x -3.831 (r = 0.999) for Y = d, f-j, although data for Y = a deviate the line.
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36
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0037439843
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The contribution of relativistic terms has been pointed out for heavier atoms, but the perturbation would be small for the selenium nucleus. See
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The contribution of relativistic terms has been pointed out for heavier atoms, but the perturbation would be small for the selenium nucleus. See: Fukuda, R.; Hada, M.; Nakatsuji, H. J. Chem. Phys. 2003, 118, 1015-1026.
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