Integration of Direct Methods with SIR Techniques

Giacovazzo, Carmelo; Siliqi, Dritan

doi:10.1007/978-94-015-9093-8_25

Direct Methods for Solving Macromolecular Structures 1998

DOI: 10.1007/978-94-015-9093-8_25

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Integration of Direct Methods with SIR Techniques

Carmelo Giacovazzo¹,

Dritan Siliqi

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2018

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Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

et al. 2018

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The crystal structure of polydiacetylene giant single crystal has been analyzed on the basis of the two different methods of wide-angle neutron diffraction and X-ray diffraction. The X-ray result gives us the total electron density distribution [ρ(x)] of polymer chain. The neutron result tells the positions of atomic nuclei, which can allow us to speculate the electron density distributions [ρ 0(x)] around the nonbonded isolated atoms. As a result, the so-called bonded (or deformed) electron density Δρ(x) [≡ ρ(x) – ρ0(x) = ρX(x) – ρN(x)], i.e., the electron density distribution due to the conjugation among the covalently bonded atoms along the polymer chain, can be estimated using the two information obtained by the X-ray and neutron data analyses (the so-called X-ray–neutron subtraction (X–N) method). The present report is the first example of the application of X–N method to the synthetic polymer species. The Δρ(x) derived for polydiacetylene was found similar to that of the low-molecular-weight model compound having the similar electronically conjugated chemical formula. The Δρ(x) was calculated by the density functional theory, which was in a good agreement with the experimental result qualitatively.

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Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

et al. 2018

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Integration of Direct Methods with SIR Techniques

Cited by 1 publication

References 18 publications

Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

Structure Analysis and Derivation of Deformed Electron Density Distribution of Polydiacetylene Giant Single Crystal by the Combination of X-ray and Neutron Diffraction Data

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