17O-Dynamic NMR and DFT Investigation of Bis(acyloxy)iodoarenes
نویسندگان
چکیده
منابع مشابه
¹⁷O-Dynamic NMR and DFT investigation of bis(acyloxy)iodoarenes.
Bis(acetoxy)iodobenzene and related acyloxy derivatives of hypervalent I(III) were studied by variable temperature solution-state ¹⁷O-NMR and DFT calculations. The ¹⁷O-NMR spectra reveal a dynamic process that interchanges the oxygen atoms of the acyloxy groups. For the first time, coalescence events could be detected for such compounds, allowing the determination of activation free energy data...
متن کامل93Nb NMR and DFT investigation of the polymorphs of NaNbO3.
Sodium niobate (NaNbO(3)) has a particularly complex phase diagram, with a series of phase transitions as a function of temperature and pressure, and even at room temperature a number of different structural variations have been suggested. Recent work has demonstrated that bulk powders of NaNbO(3), prepared using a variety of synthetic approaches, contain a mixture of perovskite phases; the com...
متن کامل17O NMR in planes and chains of YBa2Cu3O7
2014 We report the first observation of 17O NMR spectra in YBa2Cu3O7 obtained after selective gas exchanges performed at 300 and 850°C. We are able to assign the narrow (weakly shifted) signal to the (1/2, 1/2) transition of oxygen atoms in CuO chains and the broad (strongly shifted) signal to the 0-sites in CuO2 planes. J. Phys. France 49 (1988) 1825-1828 NOVEMBRE 1988, Classification Physics,...
متن کاملFT-IR and NMR Spectroscopic Investigation and Hybrid Computational DFT/HF Analysis on the Molecular Structure of NSPD
Compound (N,N-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-Hydroxybanzaldehyde and 1,2-diaminophenylene. The compound was characterized by1H NMR, infrared spectroscopy (FT-IR) data and analytical data. The geometrical parameters andenergies have been obtained from Density Functional Theory (DFT) B3LYP method and Hartree-Fock (HF) method with 3-21...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Molecules
سال: 2012
ISSN: 1420-3049
DOI: 10.3390/molecules171112718