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23
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34250787838
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Alexiev, B.V.5
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24
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0344154021
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Ester 10 was prepared according to the method of tert-butylation of thiophene, see:
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Ester 10 was prepared according to the method of tert-butylation of thiophene, see:. Belen'kii L.I., and Yakubov A.P. Tetrahedron 40 (1984) 2471-2477
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(1984)
Tetrahedron
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Belen'kii, L.I.1
Yakubov, A.P.2
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25
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34250744992
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note
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2 in 1-methylnaphthalene between 30-170 °C in sealed ESR tubes gave no ESR signals of the corresponding neutral radicals 5a and 5b.
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26
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34250753608
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note
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IR and NMR spectra are shown in Supplementary data.
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27
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34250741155
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note
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NOESY spectra of 8 showed a correlation between the proton in 10-position and those in the opposite 3-oxophenalenoxyl moiety; see, Supplementary data.
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11244282931
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Gaussian, Wallingford, CT
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Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., and Pople J.A. Gaussian 03, Revision B.05 (2004), Gaussian, Wallingford, CT
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Gaussian 03, Revision B.05
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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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29
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34250754138
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note
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13C chemical shifts were in good agreement with calculated one based on X-ray crystal structure, see, Supplementary data.
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30
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34250739639
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note
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The calculated spin density distribution of 5a is summarized in Supplementary data.
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31
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27644479652
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This method was proposed in our previous study, see:
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This method was proposed in our previous study, see:. Fukui K., Morita Y., Nishida S., Kobayashi T., Sato K., Shiomi D., Takui T., and Nakasuji K. Polyhedron 24 (2005) 2326-2329
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(2005)
Polyhedron
, vol.24
, pp. 2326-2329
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Fukui, K.1
Morita, Y.2
Nishida, S.3
Kobayashi, T.4
Sato, K.5
Shiomi, D.6
Takui, T.7
Nakasuji, K.8
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