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DFT calculations as a powerful technique to probe the crystal structure of Al(acac)3

Amini, S. K ; Sharif University of Technology | 2008

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  1. Type of Document: Article
  2. DOI: 10.1002/mrc.2324
  3. Publisher: 2008
  4. Abstract:
  5. 27Al, 17O and 13C 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. Inorder toconfirm our conclusions, electric field gradient (EFG) tensors of the 27Al and 17O 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
  6. Keywords:
  7. Al(acac) 3 ; X-ray ; NMR ; NQR ; DFT ; Aluminum acetylacetonate ; Polymorph
  8. Source: Magnetic Resonance in Chemistry ; Volume 46, Issue 11 , 2008 , Pages 1045-1050 ; 07491581 (ISSN)
  9. URL: https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/mrc.2324