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Volumn 939, Issue 1-3, 2010, Pages 1-8

Probing the exohedral magnetic properties of C20 derivatives by through space NMR shieldings (TSNMRS)

Author keywords

Ab initio calculation; Anisotropic substituent effect; Curved conjugation; NICS; Ring current effect; TSNMRS

Indexed keywords


EID: 72049106638     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2009.09.018     Document Type: Article
Times cited : (13)

References (64)
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  • 14
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    • (and references therein)
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    • (2005) Chem. Rev. , vol.105 , pp. 3643
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    • The lattice points (ghost atoms) should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this proved to be true; in case of electron correlation calculations, the ghost atoms get their own electron density and are of some influence on the energy of the studied molecule hereby. In these cases the TSNMRS surfaces proved to get heavily distorted.
    • The lattice points ("ghost atoms") should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this proved to be true; in case of electron correlation calculations, the "ghost atoms" get their own electron density and are of some influence on the energy of the studied molecule hereby. In these cases the TSNMRS surfaces proved to get heavily distorted.
  • 56
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    • Reference 17 and references therein
    • Reference 17 and references therein.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.