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85012995804
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These diverging interpretations of the nature of the bridging phenyl groups in cations 6 and 7 are redolent of the debate on the nature of Cram's phenonium ion; see for example: (a) Sieber, S.; Schleyer, P. v. R.; Gauss, J. J. Am. Chem. Soc. 1993, 116, 6987.
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These diverging interpretations of the nature of the bridging phenyl groups in cations 6 and 7 are redolent of the debate on the nature of Cram's phenonium ion; see for example: (a) Sieber, S.; Schleyer, P. v. R.; Gauss, J. J. Am. Chem. Soc. 1993, 116, 6987.
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34547491447
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29Si(precursor).
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29Si(precursor).
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37
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34547429646
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6 co-crystals plane-plane distances of about 3.40 Å and centroid-centroid distances of 3.70 Å were reported. For a recent review see: (a) Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem. 2003, 115, 1244.
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6 co-crystals plane-plane distances of about 3.40 Å and centroid-centroid distances of 3.70 Å were reported. For a recent review see: (a) Meyer, E. A.; Castellano, R. K.; Diederich, F. Angew. Chem. 2003, 115, 1244.
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34547413631
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Test calculations at higher levels for a smaller model system reveal a similar behavior for details see Supporting Information
-
Test calculations at higher levels for a smaller model system reveal a similar behavior (for details see Supporting Information).
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47
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34547475198
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8 suggest the presence of a symmetric molecule, only the molecule with the symmetric structure is used for the analysis of bonding.
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8 suggest the presence of a symmetric molecule, only the molecule with the symmetric structure is used for the analysis of bonding.
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48
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34547452360
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For a monograph on the methodology, see;' Calculation of NMR and EPR Parameter; Kaupp, M., Malkin, V. G., Bühl, M., Eds; WileyVCH: Weinheim, 2004.
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For a monograph on the methodology, see;' Calculation of NMR and EPR Parameter; Kaupp, M., Malkin, V. G., Bühl, M., Eds; WileyVCH: Weinheim, 2004.
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49
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0035910587
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22 value is defined as the negative out-of-plane eigenvalue of the shielding tensor of a ghost atom 1 Å above the plane of the ring at the average position of the six ring carbon atoms; see (a) Steiner, E.; Fowler, P.; Jennesskens, L. W. Angew. Chem., Int. Ed. 2001, 40, 362.
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22 value is defined as the negative out-of-plane eigenvalue of the shielding tensor of a ghost atom 1 Å above the plane of the ring at the average position of the six ring carbon atoms; see (a) Steiner, E.; Fowler, P.; Jennesskens, L. W. Angew. Chem., Int. Ed. 2001, 40, 362.
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50
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34547482096
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52
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34547438386
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The Julg parameter A is widely used as a structural criteria for aromaticity in cyclic conjugated compounds. In the present work it is solely used for a convenient description of bond length alternation. Julg, P. F. Theor. Chim. Acta 1967, 7, 249.
-
The Julg parameter A is widely used as a structural criteria for aromaticity in cyclic conjugated compounds. In the present work it is solely used for a convenient description of bond length alternation. Julg, P. F. Theor. Chim. Acta 1967, 7, 249.
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54
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0035871851
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The AIM analysis was done using the AIM2000 program: (a) Biegler-König, F; Schönbohm, J.; Bayles, D. AIM2000-A Program to Analyze and Visualize Atoms in Molecules. J. Comput. Chem. 2001, 22, 545.
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The AIM analysis was done using the AIM2000 program: (a) Biegler-König, F; Schönbohm, J.; Bayles, D. AIM2000-A Program to Analyze and Visualize Atoms in Molecules. J. Comput. Chem. 2001, 22, 545.
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0037202606
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An Update to the AIM2000Program for Atoms in Molecules
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56
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34547462742
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The ellipticities e and electron densities p, calculated at the B3LYP/ 6-11G(2d,p)//MP2/6-31G(d) level of theory, at the bcp's of the C-C bonds for benzene ε, 0.200, p, 0.311; C2H4 ε= 0.300, p, 0.349; C2H6 ε, 0, p, 0.238
-
6 ε = 0, p = 0.238.
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57
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0020793405
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Bader, R. F. W.; Slee, T. S.; Cremer. D.; Kraka, E. J. Am. Chem. Soc. 1983, 105, 5061.
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34547488620
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No clear assignment of the missing C-F resonances of the anion could be done due to overlapping signals; see Supporting Information
-
No clear assignment of the missing C-F resonances of the anion could be done due to overlapping signals; see Supporting Information.
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