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Volumn 71, Issue 6, 2006, Pages 2207-2213

The aromaticity/antiaromaticity continuum. 1. Comparison of the aromaticity of the dianion and the antiaromaticity of the dication of tetrabenzo[5.5] fulvalene via magnetic measures

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CHEMICAL REACTIONS; GAGES; MAGNETIC SUSCEPTIBILITY; NUCLEAR MAGNETIC RESONANCE; POSITIVE IONS;

EID: 33645029781     PISSN: 00223263     EISSN: None     Source Type: Journal    
DOI: 10.1021/jo051621j     Document Type: Article
Times cited : (30)

References (50)
  • 29
    • 33645032958 scopus 로고    scopus 로고
    • note
    • NICS is technically not an experimental measure, but because the calculations that give NICS values also give chemical shifts that can be compared to experimental shifts, relationships between calculated and experimental chemical shifts also allow the assessment of the quality of the NICS values.
  • 36
    • 33645028410 scopus 로고    scopus 로고
    • note
    • 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.: Pittsburgh, PA, 2003.
  • 47
    • 33645019037 scopus 로고    scopus 로고
    • note
    • The NICS values reported in Table 4 are averaged values. A reviewer expressed concern that NICS calculated 1 A above the plane of the ring could feel effects from the opposing ring system, but the unaveraged NICS values 1 Å above the plane of the ring, see the Supporting Information, show very little deviation, so interaction with the opposing ring system, if it occurs, is slight. We also report the NICS values in the plane of the ring for 2 and for 3 for comparison in the Supporting Information.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.