A survey of wave function effects on theoretical calculation of gas phase 19F NMR chemical shifts using factorial design

Shaghaghi, H ; Sharif University of Technology | 2010

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  1. Type of Document: Article
  2. DOI: 10.1016/j.jfluchem.2009.09.020
  3. Publisher: 2010
  4. Abstract:
  5. The wave functions for calculating gas phase 19F chemical shifts were optimally selected using the factorial design as a multivariate technique. The effects of electron correlation, triple-ξ valance shell, diffuse function, and polarization function on calculated 19F chemical shifts were discussed. It is shown that of the four factors, electron correlation and the polarization functions affect the results significantly. B3LYP/6-31 + G(df,p) wave functions have been proposed as the best and the most efficient level of theory for calculating 19F chemical shifts. An additional series of fluoro compounds were used as a test set and their predicted 19F chemical shifts values confirmed the validity of the approaches. © 2009 Elsevier B.V. All rights reserved
  6. Keywords:
  7. DFT ; Factorial design ; Gas phase 19F chemical shift ; GIAO ; MP2
  8. Source: Journal of Fluorine Chemistry ; Volume 131, Issue 1 , 2010 , Pages 47-52 ; 00221139 (ISSN)
  9. URL: http://www.sciencedirect.com/science/article/pii/S0022113909002723