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Volumn 4, Issue 4, 1998, Pages 734-739

The relation between endohedral chemical shifts and local aromaticities in fullerenes

Author keywords

Aromaticity; Endohedral chemical shifts; Fullerenes; NMR spectroscopy; Ring currents

Indexed keywords


EID: 0038707940     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19980416)4:4<734::AID-CHEM734>3.0.CO;2-C     Document Type: Article
Times cited : (152)

References (37)
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    • private communication results reported by M.R. in a talk given in Zürich, January
    • M. Saunders, M. Rabinovitz, private communication (results reported by M.R. in a talk given in Zürich, January 1997).
    • (1997)
    • Saunders, M.1    Rabinovitz, M.2
  • 12
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    • R. C. Haddon, Science 1993, 267, 1545-1550.
    • (1993) Science , vol.267 , pp. 1545-1550
    • Haddon, R.C.1
  • 17
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    • (1986) Phys. Rev. B , vol.33 , pp. 8822-8824
    • Perdew, J.P.1
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    • J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824; ibid. 1986, 34, 7046.
    • (1986) Phys. Rev. B , vol.34 , pp. 7046
  • 26
    • 0344757716 scopus 로고    scopus 로고
    • unpublished calculations
    • M. Bühl, unpublished calculations.
    • M. Bühl
  • 31
    • 24844460550 scopus 로고
    • D. Bakowies, M. Bühl, W. Thiel, J. Am. Chem. Soc. 1995, 117, 10113-10118; Chem. Phys. Lett. 1995, 247, 491-493.
    • (1995) Chem. Phys. Lett. , vol.247 , pp. 491-493
  • 33
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    • note
    • NICS values are isotropic, that is, scalar values. If the assumption were exactly fulfilled that they arise solely from circular current loops in the plane, then the NICS value of each ring could be viewed as vector with an out-of-plane component three times this NICS value and the inplane components equal to zero. Thus, the component of δ(RC) at the fullerene center pointing toward a given ring would be three times the respective value given in Table 1. Since the other two components of δ(RC) would be zero, the tabulated values correspond to the isotropic average. The vector sums of all rings do not cancel in centrosymmetric fullerenes because the direction of each vector is the same with respect to the external field (e.g., always opposite to the latter for diatropic ring currents).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.