Relativistic Effects on NMR Parameters of Halogen-Bonded Complexes
نویسندگان
چکیده
منابع مشابه
Ab initio calculations on halogen-bonded complexes and comparison with density functional methods
A systematic theoretical investigation on a series of dimeric complexes formed between some halocarbon molecules and electron donors has been carried out by employing both ab initio and density functional methods. Full geometry optimizations are performed at the Moller-Plesset second-order perturbation (MP2) level of theory with the Dunning's correlation-consistent basis set, aug-cc-pVDZ. Bindi...
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In the last 20 years, a huge amount of experimental results about halogen bonding (XB) has been produced. Most of the systems have been characterized by solid state X-ray crystallography, whereas in solution the only routine technique is the titration (by using 1H and 19F NMR, IR, UV-Vis or Raman spectroscopies, depending on the nature of the system), with the aim of characterizing the strength...
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A recently developed method to calculate singlet and triplet gauge-origin]independent magnetic properties of solvated molecules is applied to the study of those parameters that determine an observed nuclear magnetic resonance signal: the magnetizability, the nuclear shieldings, and the indirect spin]spin coupling constants. The solvent is represented by a dielectric medium and the electronic st...
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ژورنال
عنوان ژورنال: Molecules
سال: 2019
ISSN: 1420-3049
DOI: 10.3390/molecules24234399