Relativistic theory of indirect nuclear spin-spin coupling
نویسندگان
چکیده
منابع مشابه
Indirect Nuclear Spin-Spin Coupling Constants
Indirect nuclear spin-spin coupling constants J(11B,1H) and J(11B, 11B) in neutral and anionic boron hydrides 1 – 17, calculated at the B3LYP/6-311+G(d,p) level of theory, are in good agreement with experimental data if available. This is shown for [BH4]− (1), B2H6 (2), B4H10 (3), B5H9 (4), or [B2H7]− (12). The calculations can be used to obtain values for those coupling constants for which exp...
متن کاملPeriodic trends in indirect nuclear spin-spin coupling tensors: relativistic density functional calculations for interhalogen diatomics.
There have been significant advances in the calculation and interpretation of indirect nuclear spin-spin coupling (J) tensors during the past few years; however, much work remains to be done, especially for molecules containing heavy atoms where relativistic effects may play an important role. Many J tensors cannot be explained based solely on a nonrelativistic Fermi-contact mechanism. In the p...
متن کاملRelativistic hybrid density functional calculations of indirect nuclear spin–spin coupling tensors — Comparison with experiment for diatomic alkali metal halides1,2
The accurate calculation of the isotropic (Jiso) and anisotropic (DJ) parts of indirect nuclear spin–spin coupling tensors is a stringent test for quantum chemistry, particularly for couplings involving heavy isotopes where relativistic effects and relativity – electron correlation cross terms are expected to play an important role. Experimental measurements on diatomic molecules in the gas pha...
متن کاملThe performance of hybrid density functional theory for the calculation of indirect nuclear spin-spin coupling constants in substituted hydrocarbons.
Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the capability of B3LYP to calculate these coupling constants accurately, taking properly into accoun...
متن کاملRelativistic Force Field: Parametrization of (13)C-(1)H Nuclear Spin-Spin Coupling Constants.
Previously, we reported a reliable DU8 method for natural bond orbital (NBO)-aided parametric scaling of Fermi contacts to achieve fast and accurate prediction of proton-proton spin-spin coupling constants (SSCC) in (1)H NMR. As sophisticated NMR experiments for precise measurements of carbon-proton SSCCs are becoming more user-friendly and broadly utilized by the organic chemistry community to...
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ژورنال
عنوان ژورنال: Philosophical Magazine
سال: 2008
ISSN: 1478-6435,1478-6443
DOI: 10.1080/14786430802375659