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Circulenes are polycyclic aromatic compounds built from arenes annulated in a macrocycle. Thus, coronene is actually [6]circulene and corannulene refers to [5]circulene.
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Apart of CCpLi-benzene (actually trindenyl trilithium reported by Katz; see ref. [15] above), all circum-disposed. edge-fused cyclopentadienyl lithium derivatives herein described are unknown compounds, for which we propose to identify by the trivial names of aromatic derivatives of CCpLi. The trivial name circumtrindene has been suggested by Scott. See: R. B. M. Ansems. L.T. Scott. J. Am. Chem. Soc. 2000, 122, 2719-2724.
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Apart of CCpLi-benzene (actually trindenyl trilithium reported by Katz; see ref. [15] above), all circum-disposed. edge-fused cyclopentadienyl lithium derivatives herein described are unknown compounds, for which we propose to identify by the trivial names of aromatic derivatives of CCpLi. The trivial name circumtrindene has been suggested by Scott. See: R. B. M. Ansems. L.T. Scott. J. Am. Chem. Soc. 2000, 122, 2719-2724.
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62
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64049083276
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All calculations were carried out with the Gaussian03 package. Gaussian 03, Revision C.02. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani. N. Rega, G. A. Petersson. H. Nakalsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai. M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski. P. Y. Ayala. K. Morokuma, G. A. Voth. P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Mar
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All calculations were carried out with the Gaussian03 package. Gaussian 03, Revision C.02. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani. N. Rega, G. A. Petersson. H. Nakalsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai. M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski. P. Y. Ayala. K. Morokuma, G. A. Voth. P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Marlin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.
-
-
-
-
63
-
-
64049091610
-
-
This notation refers to the different assembly modes of a monomer m having x metal ions on one face and y metal ions on the opposite, lhat is, monomers m[x,y, Thus, dimerization of monomer m[xy] can self-assemble into dimers m.m[x,y+x,y] and/or m.m[x,y+y,x, the former having x metal ions on the outer face, y+x ions at the inner face and y+y ions at the other outer face, whereas the later have x metal ions on the outer face, y+y ions at the inner face and x ions at the other outer face. The corresponding notation for higher oligomers is analogous: m.(m)n.m[x, y+x, and/or m.(m, x,(y+y)n-x, Nevertheless, for the sake of completion other plausible dimers, trimers and higher oligomers have been also examined
-
n-x]. Nevertheless, for the sake of completion other plausible dimers, trimers and higher oligomers have been also examined.
-
-
-
-
64
-
-
64049112736
-
-
All frequencies determined at this level of calculation were found to be real positive, See Supporting Information
-
All frequencies determined at this level of calculation were found to be real (positive). See Supporting Information.
-
-
-
-
65
-
-
64049096505
-
-
Unpublished results
-
Unpublished results.
-
-
-
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66
-
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64049106246
-
-
Trimer 1.1.1[1,5,2.1] was found to be 53.38kcalmol1 higher than lrimer 1.1.1[1.4.3.1] at lhe B3LYP/6-31G* level of calculation.
-
Trimer 1.1.1[1,5,2.1] was found to be 53.38kcalmol"1 higher than lrimer 1.1.1[1.4.3.1] at lhe B3LYP/6-31G* level of calculation.
-
-
-
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67
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0000445851
-
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DFT is the computational method of choice for large clusters. See
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DFT is the computational method of choice for large clusters. See. G. E. Scuseria. Science 1996, 271, 942-945.
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71
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64049088367
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Frequencies calculated upon the HF/3-21G* stationary point, only.
-
Frequencies calculated upon the HF/3-21G* stationary point, only.
-
-
-
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72
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64049086923
-
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Frequencies calculated upon the B3LYP/3-21G* stationary point, only.
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Frequencies calculated upon the B3LYP/3-21G* stationary point, only.
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Cartesian coordinates of the reported species are available on request from the corresponding author
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Cartesian coordinates of the reported species are available on request from the corresponding author.
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75
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0001285173
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Even closely related hydrocarbons such as truxenes have been reported to aggregate. See
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Detailed analysis (comparison of relevant X-ray data and our B3LYP/6-31 +G* computational data) is provided as Supporting Information.
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Detailed analysis (comparison of relevant X-ray data and our B3LYP/6-31 +G* computational data) is provided as Supporting Information.
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