Charge Density Distribution in a Metallaphosphane

Multiphase structural models and hyperpolarizability calculations explain second-order nonlinear optical properties of stilbazolium ions

“…These observations are thence rationalized to elucidate intraionic and interionic structure-property relationships in DAST and BP3 that control their second-order NLO function. A validation of these models was explored and this is presented in the Supplemental Material [14,[20][21][22][23][24][25][26][27][28][29][30]. We show that our findings validate the models, which in turn demonstrates the validity of constructing them for a vast range of prospective NLO materials.…”

Validation of X‐ray Wavefunction Refinement

“…Another interesting indicator of the quality of crystallographic data is the number of rare events among the residuals of reections. As it results from an analysis of rare events in 31 data sets carried out by Henn & Meindl, [101] a certain part of rare events in crystallographic data is caused by incorrect estimation of errors. We calculated the percentages of rare events in the ranges |ζ| > 3, |ζ| > 4 and |ζ| > 5 and compared them to the corresponding values from the normal distribution.…”

Anharmonicity and isomorphic phase transition: a multi-temperature X-ray single-crystal and powder diffraction study of 1-(2′-aminophenyl)-2-methyl-4-nitroimidazole

“…Kuhs, 1988Kuhs, , 1992, their reliable separation from the static charge-density distribution parameters, disorder or librations was questioned (Mallinson et al, 1988;Restori & Schwarzenbach, 1996). Although Iversen et al (1999) distinguished anharmonic nuclear motions from static electron density features in a thorium complex structure using extremely high-resolution (1.7 Å À1 ) data from two very lowtemperature experiments (at 9 and 27 K), Henn et al (2010) were able to separate both contributions for lighter atoms (namely P atoms) at lower resolution (1.15 Å À1 ) at 100 K. Birkedal et al (2004) successfully refined the multipolar electron density of urea, while Scheins et al (2010) showed that ANMs are necessary for the correct description of the charge density of a Zn atom. Finally, Zhurov et al (2011) showed that neglecting ANMs in the case of hexahydro-1,3,5trinitro-1,3,5-triazine (RDX) results in unrealistic chargedensity deformation and Laplacian maps in the region of the nitro group.…”