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Volumn 3, Issue 5, 2007, Pages 1691-1698

Nuclear magnetoelectric shieldings for chiral discrimination in NMR spectroscopy. Theoretical study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine molecules

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EID: 36048979084     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct700117y     Document Type: Article
Times cited : (11)

References (56)
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    • Lazzeretti, P.1
  • 37
    • 36048979044 scopus 로고    scopus 로고
    • In the radiation gauge the scalar potential vanishes. Within the dipole approximation, the vector potential is assumed uniform over the molecular dimensions, and then the electric field is also spatially uniform
    • In the radiation gauge the scalar potential vanishes. Within the dipole approximation, the vector potential is assumed uniform over the molecular dimensions, and then the electric field is also spatially uniform.
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    • Pergamon Press: Oxford
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    • McWeeny, R.1
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    • 0003513834 scopus 로고    scopus 로고
    • Technical Report on Project Sistemi Informatici e Calcolo Parallele
    • 1/67; CNR: 1991
    • Lazzeretti, P.; Malagoli, M.; Zanasi, R. Technical Report on Project "Sistemi Informatici e Calcolo Parallele"; Research Report 1/67; CNR: 1991.
    • Research Report
    • Lazzeretti, P.1    Malagoli, M.2    Zanasi, R.3
  • 49
    • 36048969479 scopus 로고    scopus 로고
    • As 1 au of ω is 6.579 683 921 × 1015 Hz from ref 54, and the resonance frequency of a nucleus with magnetogyric ratio γI is νI, γ IB/2π, the magnetic field density B for proton resonance is ≈15.45 T for ω, 1 × 10-7 au. However, if one takes this value for a proton, then, allowing for the corresponding magnetogyric ratios,56 ω is only 0.2514 times this frequency for 13C, 0.1014 times for 15N, and 0.1356 times for 17O for B, 15.45 T, It is unrealistic to use ω, 1 × 10-7 au for these heavier nuclei; therefore, the magnetoelectric shieldings of 13C, 15N, and 17O in the tables should be scaled by the same factors
    • 17O in the tables should be scaled by the same factors.
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    • McWeeny, R. Nature 1973, 243, 196-198.
    • (1973) Nature , vol.243 , pp. 196-198
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    • In the case of 17O with I, 5/2 there are also nuclear electric quadrupole contributions that are not present on the I, 1/2 nuclei. Therefore, the 17O nucleus, although displaying the largest isotropic magnetoelectric shielding in the compounds studied here, is most likely all but an ideal probe, due to low receptivity and unfavorable nuclear spin, which may cause undesirable lifetime broadening of signals
    • 17O nucleus, although displaying the largest isotropic magnetoelectric shielding in the compounds studied here, is most likely all but an ideal probe, due to low receptivity and unfavorable nuclear spin, which may cause undesirable lifetime broadening of signals.
  • 56
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.