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5
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33847797672
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Collins J.B., Dill J.D., Jemmis E.D., Schleyer P.v.R., Seeger R., Pople J.A. J. Am. Chem. Soc. 98:1976;5419-5427.
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(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 5419-5427
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Collins, J.B.1
Dill, J.D.2
Jemmis, E.D.3
Schleyer V. P, R.4
Seeger, R.5
Pople, J.A.6
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17
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0031745677
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Danjoy C., Zhao J.S., Donnadieu B., Legros J.-P., Valade L., Choukroun R., Zwick A., Cassoux P. Chem. Eur. J. 4:1998;1100-1105.
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(1998)
Chem. Eur. J.
, vol.4
, pp. 1100-1105
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Danjoy, C.1
Zhao, J.S.2
Donnadieu, B.3
Legros, J.-P.4
Valade, L.5
Choukroun, R.6
Zwick, A.7
Cassoux, P.8
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18
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0345392786
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The isomer
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Lammertsma K., Schleyer P.v.R. J. Am. Chem. Soc. 105:1983;1049-1051. The isomer, 1 , is found to be 97.8 kcal/mol higher in energy compared to the fulvalene dication isomer at the B3LYP/6-311+G** level, which is a global minimum.
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(1983)
J. Am. Chem. Soc.
, vol.105
, pp. 1049-1051
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Lammertsma, K.1
Schleyer V. P, R.2
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19
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85030903066
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note
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1 was optimized at the MP2 and B3LYP levels with 6-31G* and 6-311+G** basis sets. The nature of the stationary point was assessed at the B3LYP/6-31G*, B3LYP/6-311+G** and MP2/6-31G* levels, which show that 1 is a minimum on the benzene dication potential energy surface. HF/6-311+G** single point calculations on the MP2/6-311+G** level were employed for calculating NICS and NBO analysis.
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20
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0003662632
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Pittsburgh PA
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Gaussian 98, Revision A.11.2, Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A. Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Rega, N.; Salvador, P.; Dannenberg, J. J.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; 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.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian, Pittsburgh PA, 2001.
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(2001)
Gaussian 98, Revision A.11.2
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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
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Rega, N.30
Salvador, P.31
Dannenberg, J.J.32
Malick, D.K.33
Rabuck, A.D.34
Raghavachari, K.35
Foresman, J.B.36
Cioslowski, J.37
Ortiz, J.V.38
Baboul, A.G.39
Stefanov, B.B.40
Liu, G.41
Liashenko, A.42
Piskorz, P.43
Komaromi, I.44
Gomperts, R.45
Martin, R.L.46
Fox, D.J.47
Keith, T.48
Al-Laham, M.A.49
Peng, C.Y.50
Nanayakkara, A.51
Challacombe, M.52
Gill, P.M.W.53
Johnson, B.54
Chen, W.55
Wong, M.W.56
Andres, J.L.57
Gonzalez, C.58
Head-Gordon, M.59
Replogle, E.S.60
Pople, J.61
Gaussian, A.62
more..
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21
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0033963034
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Graphical interface program MOLDEN was used to generate the molecular orbital isosurfaces.
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Graphical interface program MOLDEN was used to generate the molecular orbital isosurfaces. Schaftenaar G., Noordik J.H. J. Comput. Aided Mol. Design. 14:2000;123-134.
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(2000)
J. Comput. Aided Mol. Design
, vol.14
, pp. 123-134
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Schaftenaar, G.1
Noordik, J.H.2
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22
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0011190497
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The NICS values were calculated at 1 Å above the centre of the three-membered ring both in
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The NICS values were calculated at 1 Å above the centre of the three-membered ring both in 1 and cyclopropenium ion. Schleyer P.v.R., Maerker C., Dransfeld A., Jiao H., Hommes N.J.R.v.E. J. Am. Chem. Soc. 118:1996;6317-6318.
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(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 6317-6318
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Schleyer, P.V.R.1
Maerker, C.2
Dransfeld, A.3
Jiao, H.4
Hommes, N.J.R.V.E.5
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