Charge density studies onN-n-butyltetrachlorophthalimide
نویسندگان
چکیده
منابع مشابه
Experimental charge density of N-phenylurea
Urea and its derivatives have been the subject of extensive experimental and theoretical studies, using many techniques, mainly because of interesting physical and chemical properties [1-4]. Here we report a preliminary results of charge density study of N-phenylurea using synchrotron diffraction data collected at beamline F1 at HASYLAB/DESY. Although known from literature [1], the structure wa...
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The charge-current density and two-photon operators consistent with a single-particle semi-relativistic Hamiltonian are derived within a suitable functional derivative formalism which preserves gauge invariance. An application to electron scattering is presented and results are compared with a fully relativistic case and the non-relativistic cases corrected through fourth order in M−1.
متن کاملTwo Common Sources of Systematic Errors in Charge Density Studies
Resolution independent residuals ) ( / ) ( o c o I I I σ ς − = should not show any discontinuities, when plotted against the resolution . The density of reflections per resolution range, however, changes with resolution, which limits the information value from these plots. Residuals plotted against ranked resolution values, should be uniform and are easy to interpret. These plots of individual ...
متن کاملMore about systematic errors in charge-density studies.
In order to detect and graphically visualize the absence or presence of systematic errors in fit data, conditional probabilities are employed to analyze the statistical independence or dependence of fit residuals. This concept is completely general and applicable to all scientific fields in which model parameters are fitted to experimental data. The applications presented in this work refer to ...
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Low-temperature single-crystal neutron and X-ray diffraction data were collected for bullvalene (Figure 1). X —N Fourier and multipole static deformation electron density maps were calculated and compared. Atomic mean-square-displacement parameters were analysed in the framework of the rigid-body motion model and the residual amplitudes (UOBS — t/TLS) were graphically interpreted. The prelimina...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311086995