NH protons not appearing in H NMR spectrum of 3,4 …
2023年1月31日 · 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 …
When is it necessary to check wavefunction stability in density ...
2017年6月22日 · 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. …
Flash point of naptha and propanol - Chemistry Stack Exchange
2023年2月27日 · Interesting because I had a similar issue trying to run a Coleman catalytic heater with kerosene. This lead to some checking of flash points and petroleum distillate definitions. …
databases - How can I get xyz coordinates of atoms of a unit cell ...
2019年4月24日 · I'm trying to run DFT or other 1st principle simulation of Pyrope ($\ce{Mg3Al2Si3O12)}$ and Grossular $\ce{(Ca3Al2[SiO4]3)}$ unit cell structure. So, I'm …
How to convert SMILES to 3D (with higher accuracy than RDKit)?
2023年4月28日 · 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 …
Suitable solvents for column chromatography - Chemistry Stack …
2015年10月12日 · $\begingroup$ Anyone involved in serious organic synthesis intuitively runs some form of gradient column if they're doing anything more complicated than a simple …
Diffusion/Streaky bands on TLC plate - Chemistry Stack Exchange
2017年6月8日 · 3. Solvent system. Although you say that "this solvent system has been used to run similar wax extracts", its always worth trying different eluents with your chromatography, …
computational chemistry - Gaussian: Relaxed scan with …
2016年4月14日 · 3 $\begingroup$ @Martin-マーチン I do not agree with you: this problem is very specific for a QChem program, so it is very unlikely that Computational Science people can …
organic chemistry - Why will changing the solvent crack the …
2023年2月25日 · $\begingroup$ Based on both answers, when the run is finished it may be best to run a gradual gradient back to non-polar solvent (hexane) as well. $\endgroup$ – Robert …
Why is the Haber process carried out at such high temperatures?
Even if you consider a batch-wise process of generating ammonia (which, as orthocresol points out, isn’t the case), it is more efficient to run two batches in half the time for two sets of …