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  • How can I filtrate Pd2(dba)3 and P(o-tol)3? (Celite filtration failed)
    Reaction solvent is toluene in which the catalysts also dissolve Many texts said that celite pad can filtrate these catalysts, but I failed I tried vacuum filtration using buchner filter, and poured $\pu{0 0087 g}$ $\ce{Pd2(dba)3}$ in $\approx \pu{25 mL}$ toluene $\ce{Pd2(dba)3}$ in toluene has dark red color, but filtrate also has same
  • Can we run PBEh-3c in Gaussian? - Chemistry Stack Exchange
    Can someone help with with setting up a calculation to run the new composite scheme PBEh-3c in Gaussian? The code has been implemented in Turbomole and ORCA and it's pretty easy to run it there Unfortunately I need to run a supramolecular stack in Gaussian because it's what we have in the cluster
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    If you want to check your overall precision the procedure is to run complete replicate samples on the one sample or [even on simultaneous replicate samples to check on the sampling technique] Since only 2 or 3 replicates are usually run, when readings are to the first insignificant figure a simple average is sufficient and the range is a good
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    I used dichloromethane:methanol:triethylamine=10:1:0 15 as eluent, but I stored it during 3 days, so it may be a little bit concentrated Question 1 I used toluene to dissolve sample If I spot only toluene and run TLC, and stain the plate, then there emerges brown color near the solvent front
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    $\begingroup$ Also today it is quite common to have the DNA stain already in the gel while the electrophoresis is running (instead of adding a staining solution at the end of the run) This allows to follow the DNA run in "real time" $\endgroup$ –
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    If you have integrated that peak, you'd see the integration value is more than 3-protons of the real compound That means your compound is really wet when you take the NMR The following diagram shows ratios of water peak to TMS and residual $\ce{CHCl3}$ peaks in a typical $\ce{CDCl3}$ (with 99 8% $\ce{D}$ and 0 05% TMS) solvent bottle (Ref 1):
  • computational chemistry - When is it necessary to check wavefunction . . .
    First let's run an ordinary, restricted calculation If you are not using the SCF(xqc) keyword, you should immediately notice, that something is wrong %chk=bp86svp rhf sing chk #p RBP86 Def2SVP W06 DenFit ! Use density fitting to spead up calculation gfinput !
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    I have been thinking of some ways: (1) find some possible conversions of my compounds to nominal identifiers (e g DrugBank ID) and extract 3D structures from those databases; (2) just run pyscf; (3) find some papers that predicts 3D structure from SMILES (does this kind of papers even exist?)
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    We run analysis for trace metals using ICP-MS with internal standard (IS) correction In the procedural blank subtraction, I understand that we should subtract the analyte's signal from the blank to that of our samples before calculating the analyte IS ratio
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