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DFT calculations as a powerful technique to probe the crystal structure of Al(acac) 3
Author(s) -
Amini S. K.,
Tafazzoli M.
Publication year - 2008
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2324
Subject(s) - chemistry , chemical shift , electric field gradient , density functional theory , quadrupole , coupling constant , nmr spectra database , crystal structure , electromagnetic shielding , computational chemistry , nuclear magnetic resonance spectroscopy , crystallography , spectral line , stereochemistry , atomic physics , physics , particle physics , astronomy , quantum mechanics
27 Al, 17 O and 13 C chemical shieldings of aluminum acetylacetonate complex, Al(acac) 3 , were calculated at some Density Functional Theory (DFT) levels of theory. In these calculations the X‐ray structures of its different polymorphs were used. Using these calculated data observed discrepancies between the X‐ray crystallography and solid state NMR experiment were explained in terms of the quality of the NMR data. In this survey we resorted to the simulated spectra using our calculated chemical shifts. In order to confirm our conclusions, electric field gradient (EFG) tensors of the 27 Al and 17 O nuclei were calculated at the same levels of theory as used in the chemical shielding calculations. On the other hand, these calculated chemical shifts and nuclear quadrupole coupling constants (NQCCs) made a correlation between X‐ray crystallography and solid state NMR experiments. Copyright © 2008 John Wiley & Sons, Ltd.