8TH Green Chemistry Conference - Quantum crystallography



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Why Refining Wave Functions from Experiments?

First (presenting) Author [First name Initial(s) Last Name (e.g. Piero Macchi)]1, Second Author,2 Third Author3, etc. (Arial, 12 pt)

1 University of Bern, Department of Chemistry, Bern, Switzerland – xxxx@xxxx.xx

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The emerging field of Quantum Crystallography [1] is often defined as the improvement of a theoretical wave function using experimental data, obtained from X-ray scattering [2,3], or otherwise as the improved interpretation of experimental observations by means of quantum mechanical calculations. The extracted information is often limited to the observable electron density, a quantity available also with other methods, like the multipolar model or the maximum entropy (although the wave function approach may, in principle, provide higher accuracy). The wave function itself, instead, is not much exploited, despite in “traditional” quantum mechanical studies, the molecular orbitals are often used for a chemical interpretation for example within the framework of the Frontier Molecular Orbital Theory [4]. The refinement of extremely localized molecular orbital wave functions [5] has driven the attention to the link with other “traditional” theories, which enable interpretations otherwise not possible with the one-electron density alone. This implies that wave function refinements may provide new (not only more accurate) information compared to electron density only refinements. The energy of a wave function refinement is normally not used. In fact, the most adopted wave function refinement method [2] links the electronic Hamiltonian and the residual charge calculated in the reciprocal space. However, the structure factors may in principle provide the molecular self-interaction energy in a crystal and the molecular Hamiltonian can be corrected for crystal field effects to obtain a “balanced” operator and a more realistic energy. In this presentation, some examples are provided, including frontier molecular orbital analysis of electron donor-acceptor interactions, like those occurring in polyiodides (see Figure 1) that eventually become true chemical bonds if for example the crystal is compressed.

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Fig. 1 The “HOMO” of a I2 fragment inside the crystal of I3(I2)[N(C2H5)]. [The caption(s) of the figure(s) should be typed in this format. The font to be used is Arial 10 pt.]

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References

[1] W. L. Clinton, L. J. Massa, Phys. Rev. Lett. 29, 1363 (1972).

[2] D. Jayatilaka, D. J. Grimwood, J. Acta Cryst. A 57, 76 (2001).

[3] D. Jayatilaka, In: Modern Charge-Density Analysis; C. Gatti, P. Macchi (Eds.), Springer, 213-257 (2012).

[4] I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London (1978).

[5] A. Genoni, J. Phys. Chem. Lett. 4, 1093 (2013).

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