The acenes: Is there a relationship between aromatic stabilization and reactivity?

Organic Letters

Volumn 3, Issue 23, 2001, Pages 3643-3646

  Von Ragué Schleyer, Paul ^a,b   Manoharan, Mariappan ^a   Jiao, Haijun ^b   Stahl, Frank ^a,b  

^a UNIVERSITY OF GEORGIA   (United States)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041905266     PISSN: 15237060     EISSN: None     Source Type: Journal    
DOI: 10.1021/ol016553b     Document Type: Article

References (50)

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35. The acene and other related geometries (see Tables 1 and 2) were optimized at B3LYP//6-311+G** using Gaussian 98 (Frisch, M. J. et al., Revision A.5; Gaussian. Inc.; Pittsburgh, PA, 1998). The stationary points in the reactions (Table 3) were computed at B3LYP/6-31G*. NICS employed the Perdew-Wang-91 functional, the IGLO-III TZ2P basis set and the Pipek-Mezey σ, π localization (Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916) available in the deMon NMR program (Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp, V. J. Am. Chem. Soc. 1994, 116, 5298).
36. The acene and other related geometries (see Tables 1 and 2) were optimized at B3LYP//6-311+G** using Gaussian 98 (Frisch, M. J. et al., Revision A.5; Gaussian. Inc.; Pittsburgh, PA, 1998). The stationary points in the reactions (Table 3) were computed at B3LYP/6-31G*. NICS employed the Perdew-Wang-91 functional, the IGLO-III TZ2P basis set and the Pipek-Mezey σ, π localization (Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916) available in the deMon NMR program (Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp, V. J. Am. Chem. Soc. 1994, 116, 5298).
37. The acene and other related geometries (see Tables 1 and 2) were optimized at B3LYP//6-311+G** using Gaussian 98 (Frisch, M. J. et al., Revision A.5; Gaussian. Inc.; Pittsburgh, PA, 1998). The stationary points in the reactions (Table 3) were computed at B3LYP/6-31G*. NICS employed the Perdew-Wang-91 functional, the IGLO-III TZ2P basis set and the Pipek-Mezey σ, π localization (Pipek, J.; Mezey, P. G. J. Chem. Phys. 1989, 90, 4916) available in the deMon NMR program (Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898. Fleischer, U.; Kutzelnigg, W.; Lazzeretti, P.; Mühlenkamp, V. J. Am. Chem. Soc. 1994, 116, 5298).
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