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Volumn 65, Issue 27, 2009, Pages 5350-5360

Visualization of homoaromaticity in cations, neutral molecules and anions by spatial magnetic properties (through space NMR shieldings)-an 1H/13C NMR chemical shift study

Author keywords

1H and 13C chemical shifts; GIAO; Homoaromaticity; ICSS; MP2 calculations; TSNMRS

Indexed keywords

ANION; CATION;

EID: 66149151025     PISSN: 00404020     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.tet.2009.04.063     Document Type: Article
Times cited : (28)

References (114)
  • 38
    • 66149119629 scopus 로고    scopus 로고
    • note
    • The lattice points ('ghost atoms') should be sensor points only without energy contribution in the present calculations. Only if HF calculations are applied this is true; in case of electron correlation calculations, the 'ghost atoms' get their own electron density and show some influence on the energy of the studied molecule. In these cases the TSNMRS surfaces are heavily distorted.
  • 39
    • 84861223159 scopus 로고    scopus 로고
    • Tripos, 1699 South Hanley Road, St. Louis, Missouri 63144, USA
    • SYBYL 7.3 (2007), Tripos, 1699 South Hanley Road, St. Louis, Missouri 63144, USA
    • (2007) SYBYL 7.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.