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1
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(a) Shaik, S.; Shurki, A.; Danovich, D.; Hiberty, P. C. THEOCHEM 1997, 398,-399, 155-167, and references therein,
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Shaik, S.1
Shurki, A.2
Danovich, D.3
Hiberty, P.C.4
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2
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85022855549
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It was later shown also bv the MO method within the HF/3-21G theoretical level. Stanger, A.; Vollhardt, K. P. C. J. Org. Chem. 1988, 53, 4889-4890.
-
(b) It was later shown also bv the MO method within the HF/3-21G theoretical level. Stanger, A.; Vollhardt, K. P. C. J. Org. Chem. 1988, 53, 4889-4890.
-
-
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4
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0141786828
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See, for example
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(a) See, for example: Bruns, D.; Miura, H.; Vollhardt, K. P. C.; Stanger, A. Org. Lett. 2003, 5, 549-552.
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Bruns, D.1
Miura, H.2
Vollhardt, K.P.C.3
Stanger, A.4
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6
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33749109187
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(c) Mohler, D. L.; Vollhardt, K. P. C.; Wolff, S. Angew. Chem., Int. Ed. Engl. 1995, 34, 563-565.
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Mohler, D.L.1
Vollhardt, K.P.C.2
Wolff, S.3
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7
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33749309070
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(d) Boese, R.; Matzger, A. J.; Mohler, D. L.; Vollhardt, K. P. C. Angew. Chem., Int. Ed. Engl. 1995, 34, 1478-1481.
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Boese, R.1
Matzger, A.J.2
Mohler, D.L.3
Vollhardt, K.P.C.4
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9
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33748224437
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Bürgi, H.-B.; Baldridge, K. K.; Hardcastle, K.; Frank, N. L.; Gantzel, P.; Siegel, J. S.; Ziller, J. Angew. Chem., Int. Ed. Engl. 1995, 34, 1454-1456.
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Bürgi, H.-B.1
Baldridge, K.K.2
Hardcastle, K.3
Frank, N.L.4
Gantzel, P.5
Siegel, J.S.6
Ziller, J.7
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10
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0000590728
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Mitchell, R. H.; Chen, Y.; Iyer, V. S.; Lau, D. Y. K.; Baldridge, K. K.; Siegel, J. S. J. Am. Chem. Soc. 1996, 118, 2907-2911.
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Mitchell, R.H.1
Chen, Y.2
Iyer, V.S.3
Lau, D.Y.K.4
Baldridge, K.K.5
Siegel, J.S.6
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11
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84962374078
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For a recent summary of the topic, see:, John Wiley & Sons, Inc, Hoboken, New Jersey, and references therein
-
For a recent summary of the topic, see: Bachrach, S. M. Computational Organic Chemistry; John Wiley & Sons, Inc.: Hoboken, New Jersey, 2007; pp 97-103, and references therein.
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(2007)
Computational Organic Chemistry
, pp. 97-103
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Bachrach, S.M.1
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12
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27744530363
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and references therein
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(a) Chen, Z.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Chem. Rev. 2005, 105, 3842-3888, and references therein.
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Chem. Rev
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Chen, Z.1
Wannere, C.S.2
Corminboeuf, C.3
Puchta, R.4
Schleyer, P.V.R.5
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13
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0037067527
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(b) Soncini, A.; Havenith, R. W. A.; Fowler, P. W.; Jenneskens, L. W.; Steiner, E. J. Org. Chem. 2002, 67, 4753-4758.
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J. Org. Chem
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Soncini, A.1
Havenith, R.W.A.2
Fowler, P.W.3
Jenneskens, L.W.4
Steiner, E.5
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17
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84900572261
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Ref 7b
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(d) Ref 7b.
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18
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84900596562
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Frisch, M. J. Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda. Y, Kitao, O, Nakai. H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keith
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Frisch, M. J. Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda. Y.; Kitao, O.; Nakai. H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
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19
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0000456458
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(a) Hehre, W. J.; McIver, R. T.; Pople, J. A.; Schlever, P. v. R. J. Am. Chem. Soc. 1974, 96, 7162-7163.
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(1974)
J. Am. Chem. Soc
, vol.96
, pp. 7162-7163
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Hehre, W.J.1
McIver, R.T.2
Pople, J.A.3
Schlever, P.V.R.4
-
20
-
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84900669358
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Radom, L. J. Chem. Soc., Chem. Commun. 1974, 403,-404.
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(b) Radom, L. J. Chem. Soc., Chem. Commun. 1974, 403,-404.
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-
-
-
21
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37049098308
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1036,-1047
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(c) George, P.; Trachtman, M.; Brett, A. M.; Bock, C. W. J. Chem. Soc., Perkin Trans. 2 1977, 1036,-1047.
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(1977)
J. Chem. Soc., Perkin Trans
, vol.2
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George, P.1
Trachtman, M.2
Brett, A.M.3
Bock, C.W.4
-
22
-
-
0035796196
-
-
ASE cannot be regarded as a general method to assess aromaticity. For example, when applied to inorganic benzene analogues (e.g., borazine), the protonation of the open-chain analogue is a lone pair protonation, which is very different from protonation of hexatriene. The aromaticity assessments obtained by this method are thus questionable. See, for example: Kiran, B.; Kumar, A.; Jemmis, E. D. Inorg. Chem 2001, 40, 3615.
-
(a) ASE cannot be regarded as a general method to assess aromaticity. For example, when applied to "inorganic benzene" analogues (e.g., borazine), the protonation of the open-chain analogue is a lone pair protonation, which is very different from protonation of hexatriene. The aromaticity assessments obtained by this method are thus questionable. See, for example: Kiran, B.; Kumar, A.; Jemmis, E. D. Inorg. Chem 2001, 40, 3615.
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-
-
-
24
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33749084191
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The hydrogenation product of 1 is planar. See: Mohler, D. L.; Vollhardt, K. P. C.; Wolff, S. Angew. Chem., Int. Ed. Engl. 1990, 29, 1151-1154.
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The hydrogenation product of 1 is planar. See: Mohler, D. L.; Vollhardt, K. P. C.; Wolff, S. Angew. Chem., Int. Ed. Engl. 1990, 29, 1151-1154.
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-
-
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25
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84900631881
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Experimental data taken from NIST Chemistry WebBook, see
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Experimental data taken from NIST Chemistry WebBook, see http://webbook.nist.gov/chemistry/.
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-
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27
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33645313206
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Stanger, A. Chem- Eur. J. 2006, 12, 2745-2751.[27] It is noted that the four- and six-membered rings are conjugated. Thus, the NICS values of each ring are influenced by the annulated rings
-
(b) Stanger, A. Chem- Eur. J. 2006, 12, 2745-2751.[27] It is noted that the four- and six-membered rings are conjugated. Thus, the NICS values of each ring are influenced by the annulated ring(s).
-
-
-
-
28
-
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84900653605
-
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6h planar-annulene, which includes three imaginary frequencies, was used.
-
6h planar-annulene, which includes three imaginary frequencies, was used.
-
-
-
-
31
-
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84900621433
-
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For the definition of SIBL, see ref 16
-
For the definition of SIBL, see ref 16.
-
-
-
-
32
-
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84900570739
-
-
is not a minimum on the potential surface and contains eight imaginary frequencies
-
3h 14 is not a minimum on the potential surface and contains eight imaginary frequencies.
-
3h
, vol.14
-
-
-
33
-
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84900594891
-
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Note that the central six-membered ring in optimized 14 is nonplanar. Thus, the distance for the minimum value of the out-of-plane component of the NICS is from an averaged point, not from the ring plane as that in the D3h species
-
3h species.
-
-
-
-
34
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0001223804
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It was already noted that removal of the symmetry from the Hückel matrix will result in lower energv. See: Heilbronner, E. J. Chem. Educ. 1989, 66, 471-478
-
It was already noted that removal of the symmetry from the Hückel matrix will result in lower energv. See: Heilbronner, E. J. Chem. Educ. 1989, 66, 471-478.
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