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Volumn 112, Issue 50, 2008, Pages 13249-13255

The nature of resonance in allyl ions and radical

Author keywords

[No Author keywords available]

Indexed keywords

CARBON; RESONANCE; WAVE FUNCTIONS;

EID: 58149173943     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8038169     Document Type: Article
Times cited : (28)

References (63)
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    • 90 Years of Chemical Bonding. In Journal of Computational Chemistry, Special Issue; Frenking, G., Shaik. S., Eds.; Wiley: New York. 2007; Vol. 28; pi.
    • (2007) Journal of Computational Chemistry, Special Issue , vol.28
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    • Shaik, S.; Hiberty, P. C. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer. In Reviews in Computational Chemistry; Lipkowitz, K. B.. Latter, R.. Gundari. T. R., Eds.; Wiley: New York, 2004; 20; p 1.
    • Shaik, S.; Hiberty, P. C. Valence Bond Theory, Its History, Fundamentals, and Applications: A Primer. In Reviews in Computational Chemistry; Lipkowitz, K. B.. Latter, R.. Gundari. T. R., Eds.; Wiley: New York, 2004; Vol. 20; p 1.
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    • 0036926233 scopus 로고    scopus 로고
    • TURTLE-A Gradient VBSCF Program Theory and Studies of Aromaticity
    • Cooper, D. L, Ed, Elsevier: Amsterdam
    • Van Lenthe, J. H.; Dijkstra, F.; Havenith, W. A. TURTLE-A Gradient VBSCF Program Theory and Studies of Aromaticity. In Valence Bond Theory; Cooper, D. L., Ed.; Elsevier: Amsterdam, 2002; p79.
    • (2002) Valence Bond Theory , pp. 79
    • Van Lenthe, J.H.1    Dijkstra, F.2    Havenith, W.A.3
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    • 0025305009 scopus 로고    scopus 로고
    • Wiberg, K. B.; Breneman, C. M.; Lepage, T. J. J. Am. Chem. Soc. 1990, 112, 61.0
    • Wiberg, K. B.; Breneman, C. M.; Lepage, T. J. J. Am. Chem. Soc. 1990, 112, 61.0
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    • Resonance energy is defined as the difference between the energy of the resonant hybrid and that of the most stable constituting structure. Vertical resonance energy (VRE) corresponds to energies computed at the resonant hybrid geometey, whereas adiabatic resonance energy (ARE) is obtained when the one-structure energy is taken at its relaxed geometry
    • Resonance energy is defined as the difference between the energy of the resonant hybrid and that of the most stable constituting structure. Vertical resonance energy (VRE) corresponds to energies computed at the resonant hybrid geometey, whereas adiabatic resonance energy (ARE) is obtained when the one-structure energy is taken at its relaxed geometry.
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    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Zakrzewski, V. G, Montgomery, J. J. A, 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, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Cioslowski, J, Ortiz, J. V, 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, Gonzalez, C, 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 98, Revision A; 11th ed, Gaussian: Pittsburgh, PA, 1998
    • Frisch, M. J., Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. J. A.; 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.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; 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.; Gonzalez, C.; 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 98, Revision A; 11th ed.; Gaussian: Pittsburgh, PA, 1998.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.