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34248218633
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4
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33644959806
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For the original NICS paper see
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(d) Fallah-Bagher-Shaidaei, H.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Org. Lett. 2006, 8, 863-866. For the original NICS paper see:
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5
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0011190497
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(e) Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. J. Am. Chem. Soc. 1996, 118, 6317-6318.
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Schleyer, P.V.R.1
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33645313206
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See, for example: (a) Stanger, A. Chem.-Eur. J. 2006, 12, 2745-2751.
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(b) Koehler, F.; Herges, R.; Stanger, A. J. Phys. Chem. A 2007, 111, 5116-5118.
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Koehler, F.1
Herges, R.2
Stanger, A.3
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13
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0001641084
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A similar method was introduced by Cossio and his collaborators. See: (a)
-
A similar method was introduced by Cossio and his collaborators. See: (a) Moreo, I.; Lecea, B.; Cossio, F. P. J. Org. Chem, 1997, 62, 7033-7036.
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Moreo, I.1
Lecea, B.2
Cossio, F.P.3
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15
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0035353538
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It has been shown the σ electrons have both dia- and paratropic contributions, however, not necessarily in equal amounts. See
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It has been shown the σ electrons have both dia- and paratropic contributions, however, not necessarily in equal amounts. See: Gomes, J. A. N. F.; Maillon, R. B. Chem. Rev. 2001, 101, 1349-1383.
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Gomes, J.A.N.F.1
Maillon, R.B.2
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72449136277
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(a) Steinmann, S. N.; Jana, D. F.; Wu, J. I-C.; Schleyer, P. v. R.; Mo, Y.; Corminboeuf, C. Amew. Chem., Int. Ed. 2009, 48, 9828-9833.
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Jana, D.F.2
Wu, J.I.-C.3
Schleyer, P.V.R.4
Mo, Y.5
Corminboeuf, C.6
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(b) Heine, T.; Islas, R.; Merino, G. J. Cornnut. Chem. 2007, 28, 302-309.
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Heine, T.1
Islas, R.2
Merino, G.J.3
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0000662399
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(c) Schleyer, P. v. R.; Jiao, H. J.; van Eikema Hommes, N. J. R.; Malkin, V. G.; Malkina, O. L. J. Am. Chem. Soc 1977, 119, 12669-12670.
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Schleyer, P.V.R.1
Jiao, H.J.2
Van Eikema Hommes, N.J.R.3
Malkin, V.G.4
Malkina, O.L.5
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19
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0042888578
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(d) Schleyer, P. v. R.; Manoharan, M.; Wang, Z. X.; Kiran, B.; Jiao, H.; Puchta, J.; van Eikema Hommes, N. J. R. Org. Lett. 2001, 3, 2465-2468.
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20
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0001657090
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Natural Chemical Shielding.
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Bohmann, J. A.; Weinhold, F.; Farrar, T. C. Natural Chemical Shielding. J. Chem. Phys. 1997, 107, 1173-1184.
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Bohmann, J.A.1
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Farrar, T.C.3
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77950313779
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Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. http://www.cdhem.wisc.edu/~nbo5.
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Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Bohmann, J.A.5
Morales, C.M.6
Weinhold, F.7
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22
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11744305193
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and references cited therein.
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Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260. and references cited therein.
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Wolinski, K.1
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Pulay, P.3
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23
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34548544953
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Never-the-less, this method has shown successes (see ref Ia and Id) and agreement with current density analyses. For example, see the study of cyclopropane; for current density see
-
Never-the-less, this method has shown successes (see ref Ia and Id) and agreement with current density analyses. For example, see the study of cyclopropane; for current density see: Pelloni, S.; Lazzeretti, P.; Zanasi, R. J. Phys. Chem. A. 2007. 111, 8163-8169.
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Pelloni, S.1
Lazzeretti, P.2
Zanasi, R.3
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24
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70450206573
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For CMO-NICS see
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For CMO-NICS see: Wu. W.; Ma. B.; Wu, J. I-C.; Schleyer, P. v. R.; Mo, Y. Chem. - Eur. J. 2009, 15, 9730-9736.
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Wu, W.1
Ma, B.2
Wu, J.I.-C.3
Schleyer, P.V.R.4
Mo, Y.5
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25
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77950335135
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Gaussian 03 rev. B.05, C.02 and D.02. Gaussian. Inc. Wallingford, CT
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Gaussian 03 rev. B.05, C.02 and D.02. 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. Inc. Wallingford, CT, 2004.
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Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Bakken, V.36
Adamo, C.37
Jaramillo, J.38
Gomperts, R.39
Stratmann, R.E.40
Yazyev, O.41
Austin, A.J.42
Cammi, R.43
Pomelli, C.44
Ochterski, J.W.45
Ayala, P.Y.46
Morokuma, K.47
Voth, G.A.48
Salvador, P.49
Dannenberg, J.J.50
Zakrzewski, V.G.51
Dapprich, S.52
Daniels, A.D.53
Strain, M.C.54
Farkas, O.55
Malick, D.K.56
Rabuck, A.D.57
Raghavachari, K.58
Foresman, J.B.59
Ortiz, J.V.60
Cui, Q.61
Baboul, A.G.62
Clifford, S.63
Cioslowski, J.64
Stefanov, B.B.65
Liu, G.66
Liashenko, A.67
Piskorz, P.68
Komaromi, I.69
Martin, R.L.70
Fox, D.J.71
Keith, T.72
Al-Laham, M.A.73
Peng, C.Y.74
Nanayakkara, A.75
Challacombe, M.76
Gill, P.M.W.77
Johnson, B.78
Chen, W.79
Wong, M.W.80
Gonzalez, C.81
Pople, J.A.82
more..
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26
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33947085335
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See, for example: (a) Herndon, W. C. J. Am. Chem. Soc 1973, 95, 2404-2406.
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See, for example: (a)
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See, for example: (a) Fowler, P. W.; Steiner, E. Chem. Phys. Lett. 2002, 264, 259-266.
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77950317331
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Also, these large ring currents are not consistent with common knowledge, for example, NMR chemical shifts and REPE.
-
Also, these large ring currents are not consistent with common knowledge, for example, NMR chemical shifts and REPE.
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33
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Steiner, E.5
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43
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77950332501
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One of the ways to rationalize this is the existence of quinoid canonic structures which do not have ring currents.
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One of the ways to rationalize this is the existence of quinoid canonic structures which do not have ring currents.
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