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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?
  • organic chemistry - What is the correct lewis structure of SCH . . .
    If you would like to visualise the ion, e g with Avogadro, below is a simple Xmol file, including the absolute energy on the given level of theory, and a rendered image
  • Why is -OCH3 more strongly activating than -CH3 in electrophilic . . .
    Since we are talking about the rates of these reactions, we really want to examine the structures of the transition states in the rate determining step in these reactions, rather than the starting materials For electrophilic aromatic substitution, there is a high energy carbocation, the Wheland intermediate, formed when the benzene derivative attacks the electrophile Formation of this
  • How to convert an XYZ file to Z-matrix?
    The format you have posted is actually (simple) xmol This means the first line denotes the number of atoms, the second line denotes a comment, and both need to be skipped Therefore your file should look like this: In Gaussian terms, a block of cartesian coordinates is also a z-matrix
  • Ice Crystal Matrix measurements of H2O molecules?
    I want a mathematically generated 3D STL copy of this image, however it's represent algorithmically If I do all the H2O's as individual pieces with female connections prepared for chopped bike sp
  • Microsoft Community
    Microsoft Community
  • 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
  • Why does ClO₄⁻ only have 3 double bonds? - Chemistry Stack Exchange
    You have to be careful to distinguish between the formal structures we draw to count electrons and the actual structure of the molecule In reality the 4 bonds are the same in the perchlorate ion But when we are counting electrons we find it bothersome to put fractional charges on atoms because that makes adding up harder And we want to have single or double bonds for the same reason So we





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