期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 18, 期 1, 页码 370-376出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201101882
关键词
ab initio calculations; anisotropic effects; NMR spectroscopy; nucleus-independent chemical shift; pi interactions
资金
- Ministry of Science of the Republic of Serbia
- Deutscher Akademischer Austauschdienst (DAAD) [ID: 504 252 70]
Based on the nucleus-independent chemical shift (NICS) concept, isotropic magnetic shielding values have been computed along the three Cartesian axes for ethene, cyclobutadiene, benzene, naphthalene, and benzocyclobutadiene, starting from the molecular/ring center up to 10 angstrom away. These through-space NMR spectroscopic shielding (TSNMRS) values, which reflect the anisotropic effects, have been broken down into contributions from localized- and canonical molecular orbitals (LMOs and CMOs); these contributions revealed that the proton NMR spectroscopic chemical shifts of nuclei that are spatially close to the C?C double bond or the aromatic ring should not be explained in terms of the conventionally accepted p-electron shielding/deshielding effects. In fact, these effects followed the predictions only for the antiaromatic cyclobutadiene ring.
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