Holmes, Sean T.; Vojvodin, Cameron S.; Schurko, Robert W. published their research in Journal of Physical Chemistry A on December 10 ,2020. The article was titled 《Dispersion-Corrected DFT Methods for Applications in Nuclear Magnetic Resonance Crystallography》.Electric Literature of C13H19Br2ClN2O The article contains the following contents:
Nuclear elec. field gradient (EFG) tensor parameters depend strongly on electronic structures, making their calculation from first principles an excellent metric for the prediction, refinement, and optimization of crystal structures. Here, we use plane-wave d. functional theory (DFT) calculations of EFG tensors in organic solids to optimize the Grimme (D2) and Tkatchenko-Scheffler (TS) at.-pairwise force field dispersion corrections. Refinements using these new force field correction methods result in better representations of true crystal structures, as gauged by calculations of 177 14N, 17O, and 35Cl EFG tensors from 95 materials. The most striking result is the degree by which calculations of 35Cl EFG tensors of chloride ions match with experiment, due to the ability of these new methods to properly locate the positions of hydrogen atoms participating in H···Cl- hydrogen bonds. These refined structures also feature at. coordinates that are more similar to those of neutron diffraction structures than those obtained from calculations that do not employ the optimized force fields. Addnl., we assess the quality of these new energy-minimization protocols for the prediction of 15N magnetic shielding tensors and unit cell volumes, which complement the larger anal. using EFG tensors, since these quantities have different phys. origins. It is hoped that these results will be useful in future NMR crystallog. studies and will be of great interest to a wide variety of researchers, in fields including NMR spectroscopy, computational chem., crystallog., pharmaceutical sciences, and crystal engineering. In the experiment, the researchers used trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride(cas: 23828-92-4Electric Literature of C13H19Br2ClN2O)
trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol hydrochloride(cas: 23828-92-4) is a medication indicated to alleviate chest congestion associated with conditions that include bronchitis, pneumonia, bronchospasm asthma, cough, and allergy.Electric Literature of C13H19Br2ClN2O Preclinically, ambroxol, the active ingredient of Mucosolvan, has been shown to increase respiratory tract secretion.
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