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Volumn 131, Issue 1, 2009, Pages 129-139

The diels-alder reaction on endohedral y3N@C78: The importance of the fullerene strain energy

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISTANCE; C-C BONDS; CORANNULENE; CYCLOADDITION REACTION; DIELS-ALDER REACTION; ENDOHEDRAL; ENDOHEDRAL METALLOFULLERENES; N-COMPOUNDS; PLANAR CONFIGURATIONS; PYRAMIDALIZATION ANGLE; REGIOISOMER; THEORETICAL PREDICTION;

EID: 67849107988     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja8048783     Document Type: Article
Times cited : (63)

References (61)
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    • Baerends, E. J.; et al. ADF; SCM: Amsterdam, 2006.
    • Baerends, E. J.; et al. ADF; SCM: Amsterdam, 2006.
  • 43
    • 34249820551 scopus 로고    scopus 로고
    • Swart, M.; Sola7grave;, M.; Bickelhaupt, F. M. J. Comput. Chem. 2007, 28, 1551-1560.
    • Swart, M.; Sola7grave;, M.; Bickelhaupt, F. M. J. Comput. Chem. 2007, 28, 1551-1560.
  • 48
    • 67849112789 scopus 로고    scopus 로고
    • 8, 48; Program QCPE 508/QCMP 044
    • Haddon, R. C. QCPE Bull. 1988, 8, 48; Program QCPE 508/QCMP 044.
    • QCPE Bull , vol.1988
    • Haddon, R.C.1
  • 52
    • 67849128087 scopus 로고    scopus 로고
    • We are aware that the virtual orbitals are not strictly optimized during the SCF process and that their physical meaning is therefore questionable. However, we consider that the present argument, i.e, that the e u bond is less activated because of its interaction with the N atom of the pyramidalized Y3N unit, holds irrespective of the shape and energetic ordering of the virtual orbitals
    • 3N unit, holds irrespective of the shape and energetic ordering of the virtual orbitals.
  • 54
    • 0000903506 scopus 로고    scopus 로고
    • Kamat, P. V, Guldi, D. M, Kadish, K. M, Eds, The Electrochemical Society: Pennington, NJ
    • Cases, M.; Duran, M.; Mestres, J.; Martin, N.; Sola, M. In Fullerenes for the New Millennium; Kamat, P. V., Guldi, D. M., Kadish, K. M., Eds.; The Electrochemical Society: Pennington, NJ, 2001; Vol. 11, p 244-269.
    • (2001) Fullerenes for the New Millennium , vol.11 , pp. 244-269
    • Cases, M.1    Duran, M.2    Mestres, J.3    Martin, N.4    Sola, M.5
  • 57
    • 34250872670 scopus 로고
    • Kroto, H. W. Nature 1987, 329, 529-531.
    • (1987) Nature , vol.329 , pp. 529-531
    • Kroto, H.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.