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  • databases - How can I get xyz coordinates of atoms of a unit cell . . .
    Go to Calculate → Packing Slicing… and under Packing area tick Pack option, and under Include Atoms area select … that Fit Now you have the content of the entire unit cell: Save the data as XYZ by clicking File → Save As… → Save as type: XMol files (* xyz) This produces a file with the coordinates of all atoms of the unit cell
  • Which biphenyl is optically active? - Chemistry Stack Exchange
    Biphenyl 2 is the only optically active compound here These stereoisomers are due to the hindered rotation about the 1,1'-single bond of the compound (Ref 1) Biphenyl 3 is not optically active, because partially allowed rotation about the 1,1'-single bond of the compound (rotation is only partially restricted) To illustrate this phenomenon, I depicted the following diagram: Note that
  • pH notation in text - Chemistry Stack Exchange
    When referring to units of pH in continuous text (i e not in a table), which is the recommended usage? pH 7 to pH 8 pH 7 to 8 What about when the term "pH" has already been mentioned in the text?
  • Brown particles in electrolysis of brine [duplicate]
    If your tap water is groundwater, it will contain a lot of metals that will start rusting if reacting with O2 and Cl (your salt) The reaction causes the brown particles (rust Ferric Oxide) The only way to prevent this is to filter the water continuously This reaction is also common with salt-electrolyzed pools Here is a forum thread that has exactly the same issue you have This was the
  • Structure that breaks InChI - Chemistry Stack Exchange
    I propose you remove that bullet list of "shortcomings" from your question as it might mislead people What you are looking for is a structure that somehow "breaks" InChI, and you probably need to be even clearer, that "breaks" the software that generates the InChI string from the input format (MOLFILE?) || So the domain of answers should be MOLFILEs which pose a particular challenge to the
  • computational chemistry - Is there a way to export detailed data about . . .
    The Xmol format cannot store connectivity information at all (at least in its initial definition) It's funny that the simplest, an probably most recognised format in computational chemistry, cannot be exported by Gaussian anyway
  • Structure of NO2 compound? - Chemistry Stack Exchange
    What is the correct structure for the $\\ce{NO2}$ compound (not ion)? I always thought it was like: since the negative charge would be residing the on the highly electronegative oxygen, but was read
  • Complexes formed by lanthanides and actinides
    The d-element complexes often have heavy dose of covalent bounding This results in octahedral, tetrahedral or planar square coordination, as most closely resembling symmetry of d-orbitals Complexes of lanthanides are purely electrostatic, and coordination number is determined by amount of ligands that can be in direct contact with central atom simulationely, the same way complexes of late
  • What dictates cathode vs anode nomenclature use?
    what was the justification for the use the cathode and anode terminology in IEF? There is no redox taking place in IEF, just proteins interacting with an electric field
  • theoretical chemistry - What are observationally stable elements . . .
    Theoretical calculations predicts some stable isotopes like calcium-40 to be radioactive But nobody has ever measured that this isotope emits a radiation It may be assumed that the half-life of this isotope is so large that not even one Ca-40 atom is destroyed in any sample of this element during one life (~100 y) So the Ca-40 isotope is considered as "observationally stable" Another





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