Abstract
The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds.
Highlights
The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs)
We show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds
For further validation and to illustrate the capabilities of state-of-the-art high-resolution X-ray diffraction (XRD), we show the ADPs obtained from a charge density study at 100 K (Fig. 2b),[25] we note that, in the latter work, the hydrogen ADPs had been re-scaled from the initial neutron study
Summary
The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). We show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds. We used dispersion-corrected density functional theory (DFT-D)[18] to compute ADPs for representative carbonyl compounds of transition metals (Table 1) and validated the results against experimental benchmarks. We discuss the compounds in sequence and use each example to address pertinent questions regarding theoretical and experimental aspects and limitations. This proof-of-concept study may open the way towards a more routine application of ab initio ADPs in organometallic chemistry. We compared the computed values with the experimental values, but before had to answer an even more funda-
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