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Like the title says, I'm looking for any software package that may be able to simulate a variety of NMR at a variety of different pHs. The majority of the software programs that I've found do not have an option that also incorporates a pH specification.

Any advice is appreciated, I found a few prior threads on the topic, however they were all 2+ years old so I was curious if there were any advances.

Thanks in advance for any advice.

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    $\begingroup$ Please link to those earlier threads, esp. as you already looked them up! $\endgroup$ – Karl Mar 5 at 18:41
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    $\begingroup$ Quick answer: Impossible for any general purpose NMR predictor. You need to know not only the electronic structure but also the respective lifetimes of the states of all exchangeable protons. Then you can exactly predict how their NMR lines coalesce. But that's a multi-scale simulation project, from ab-initio up to molecular dynamics, and I wouldn't put large stakes on the outcome before I also have corroborating experimental evidence, i.e. measured a series of spectra. $\endgroup$ – Karl Mar 5 at 18:52
  • $\begingroup$ What compounds are you interested in? And by simulation, you mean $\mathrm{^1H}$ chemical shifts? $\endgroup$ – Buck Thorn Mar 5 at 20:15
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    $\begingroup$ If you still have the elder publications (2 years old), a search in data bases like Web of Science (Clarivate), Scopus (Elsevier) or even to some extent free google scholar (Google) may indicate who cited these, hence pointing toward more recent publications in the fiel of interest. $\endgroup$ – Buttonwood Mar 6 at 22:41

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