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This situation is not a violation of the high-spin topology rules; appropriate rules may be reconstructed for heteroatom-containing systems
-
This situation is not a violation of the high-spin topology rules; appropriate rules may be reconstructed for heteroatom-containing systems.
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14
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0001473231
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85088544243
-
-
2+
-
2+
-
-
-
-
28
-
-
85088544043
-
-
note
-
2+ were 2.473 and 2.695, respectively.
-
-
-
-
29
-
-
7044266847
-
-
There is a suggestion that the UHF method is preferred to the ROHF method for optimizing the geometries of triplet states; see, for instance: Borden, W. T.; Davidson, E. R.; Feller, D. Tetrahedron 1982, 38, 737-739.
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0002815801
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Schaefer, H. F., III, Ed.; Plenum: New York
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Wahl, A.C.1
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0343419536
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Hrovat, D.A.1
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0030134159
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See, for recent examples: Hrovat, D. A.; Borden, W. T. J. Am. Chem. Soc. 1994, 116, 6327-6331. Liu, R.; Morokuma, K.; Mebel, A. M.; Lin, M. C. J. Phys. Chem. 1996, 100, 9314-9322.
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0004133516
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more..
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35
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36
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33748819824
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Bock, H.; Ruppert, K.; Näther, C.; Havlas, Z.; Herrmann, H.-F.; Arad, C.; Göbel, I.; John, A.; Meuret, J.; Nick, S.; Rauschenbach, A.; Seitz, W.; Vaupel, T.; Solouki, B. Angew. Chem., Int. Ed. Engl. 1992, 31, 550-581.
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84985545836
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Elbl, K.; Krieger, C.; Staab, H. A. Angew. Chem., Int. Ed. Engl. 1986, 25, 1023-1024.
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Elbl, K.1
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38
-
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85088542017
-
-
note
-
2+ (see text).
-
-
-
-
39
-
-
1542444306
-
-
In order to justify these noticeable changes, it may be necessary to perform further geometry reoptimizations including σ-π correlation
-
In order to justify these noticeable changes, it may be necessary to perform further geometry reoptimizations including σ-π correlation.
-
-
-
-
40
-
-
0001011799
-
-
Pyckhout, W.; Callaerts, I.; Van Anselroy, C.; Geise, H. J.; Amenningen, A.; Seip, R. J. Mol. Struct. 1986, 147, 321-329. Wiberg, K. B.; Nakaji, D.; Breneman, C. M. J. Am. Chem. Soc. 1989, 111, 4178-4190. Creuzert, S.; Langlet, J. Chem. Phys. Lett. 1993, 208, 511-516.
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33845184838
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Pyckhout, W.; Callaerts, I.; Van Anselroy, C.; Geise, H. J.; Amenningen, A.; Seip, R. J. Mol. Struct. 1986, 147, 321-329. Wiberg, K. B.; Nakaji, D.; Breneman, C. M. J. Am. Chem. Soc. 1989, 111, 4178-4190. Creuzert, S.; Langlet, J. Chem. Phys. Lett. 1993, 208, 511-516.
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For a recent review of DFT methods see: Kohn, W.; Becke, A. D.; Parr, R. G. J. Phys. Chem. 1996, 100, 12974-12980.
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See, for instance: Zheludev, A.; Barone, V.; Bonnet, M.; Delly, B.; Grand, A.; Ressouche, E.; Day, P.; Subra, R. Schweizer, J. J. Am. Chem. Soc. 1994, 116, 2019-2027.
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49
-
-
85088543392
-
-
2〉 values were very close to the exact value 2.0 required for the triplet state
-
2〉 values were very close to the exact value 2.0 required for the triplet state.
-
-
-
-
50
-
-
33847804039
-
-
The new bond formation at the ortho and para positions is frequently pointed out to be the main culprit in the kinetic instability of arylaminium radicals. See, for example: Reynolds, R.; Line, L. L.; Nelson, R. F. J. Am. Chem. Soc. 1974, 96, 1087-1092.
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