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Volumn 107, Issue 4, 1997, Pages 1173-1184

Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations

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EID: 0001657090     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474464     Document Type: Article
Times cited : (265)

References (67)
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    • note
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    • note
    • zz(C) (the tensor component along the symmetry axis) at the 6-311G** level (using the optimized geometry) and find it to be 23.6 ppm, only 0.9 ppm less than in CO. While the basis set level used for this calculation is not the same, we present this comparison because this orbital contribution is due only to the "unperturbed" shielding (since the carbon lone pair orbital does not exhibit orbital angular momentum about the symmetry axis), which is very near its basis set limit.
  • 53
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    • note
    • xx(C) is increased by 39 ppm (to -131.6 ppm). Clearly, the change in the basis set quality has the most effect on the Lewis contributions. The improved agreement with the experimental value at this level is only a artifact; near the basis set limit, the "induced" term of the tensor tends to be overestimated in SCF calculations (Ref. 14).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.