About difference electron densities and their properties

Acta Crystallographica. Section A, Foundations and Advances
Maria Cristina BurlaGiampiero Polidori

Abstract

Difference electron densities do not play a central role in modern phase refinement approaches, essentially because of the explosive success of the EDM (electron-density modification) techniques, mainly based on observed electron-density syntheses. Difference densities however have been recently rediscovered in connection with the VLD (Vive la Difference) approach, because they are a strong support for strengthening EDM approaches and for ab initio crystal structure solution. In this paper the properties of the most documented difference electron densities, here denoted as F - Fp, mF - Fp and mF - DFp syntheses, are studied. In addition, a fourth new difference synthesis, here denoted as {\overline F_q} synthesis, is proposed. It comes from the study of the same joint probability distribution function from which the VLD approach arose. The properties of the {\overline F_q} syntheses are studied and compared with those of the other three syntheses. The results suggest that the {\overline F_q} difference may be a useful tool for making modern phase refinement procedures more efficient.

References

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Apr 21, 2010·Acta Crystallographica. Section A, Foundations of Crystallography·Maria Cristina BurlaGiampiero Polidori

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