r/Chempros Nov 07 '20

[MEGATHREAD] Community resources collection

177 Upvotes

Hi /r/Chempros. Have you ever shed blood and tears on writing a script, only to find after a few weeks that something really similar had already been done? Have you ever created a specific tool but didn't really had the time or the right place to share it with your colleagues? Have you ever seen a really useful reddit post that you wish you had saved?

I have, and after a quick exchange with our dear mod /u/wildfyr I've decided to post this thread.

Scope

I would like for it to be a location where we can share our favourite resources, including but not limited to:

  • Freely available tools and softwares (we don't do piracy here)

  • Scripts in whatever programming language

  • Specific "general" papers (i.e. the famous "NMR impurities table")

  • Reddit posts

I will try to keep it updated by following your comments and discussions, so feel free to contribute!

Sections


Tools and softwares

  1. mechaSVG - A free python software to draw energy diagrams in SVG (by ricalmang)

  2. Energy Diagram Plotter - A nice Python script to create editable energy diagrams as a ChemDraw file (by /u/liyuanhe211)

  3. PACKMOL - A software to create initial points for Molecular Dynamics simulations. It has a great variety of applicable contraints that let you create spheres, layers, bilayers, mixed solvent systems... A must-know for computational folks (by Leandro Martínez, José Mario Martínez and Ernesto G. Birgin)

  4. Merck tool for reduced pressure distillation - It allows to estimate the boiling point of a compound at a reduced pressure by inserting the boiling point at atmospheric pressure and the reduced pressure value. Another website for that calculation is Boiling Point Calculator, with the addition of the possibility to enter the heat of evaporation of your compound or to select one from a lsit of similar compounds.

  5. Peakmaster, Simul, AnglerFish and CEval - Various software for people who work with capillary electrophoresis. Useful for pH calculations, prediction of background electrolytes and analyte peaks, simulations of electrophoretic runs, evaluation of electrophoretic runs, etc. To download them, just scroll down the provided website.

  6. NMR spectrum simulator - Predicts the NMR spectrum (1H, 13C and some 2D experiments) of whatever compound you draw in there. You can also drag and drop .mol files as input. The same website has another tool to predict the splitting pattern, given the multiplicity and the coupling constants.

  7. Mass spectrometry adduct calculator - You can consult the provided table or download a spreadsheet file to help with your calculations for mass spectroscopy peak assignement.

  8. Mercury - A software to visualize and analyse crystallographic data.

  9. BINDFIT- A online package for modelling titration data for host/guest supramolecular interactions.

  10. Energy unit conversion calculator. Also includes a boltzmann population and electrochemistry voltage calculator. Just a no nonsense tool over all. You type values and it does the conversion.

  11. PGOPHER. The standard software used for rotational spectra simulation. Can handle anything from that one HCl FTIR lab everyone does to research level microwave spectroscopy problems.

  12. SWISS Tools - A complete set os softwares for Drug Discovery. It has everything: Target prediction of a small molecule, Webserver Docking, ADME prediction or bioisosteric replacement.

  13. Glotaran - A free software program developed for global and target analysis of time-resolved spectroscopy and microscopy data.

  14. modiagram - A tool with a Latex-like synthax to draw Molecular Orbital diagrams

  15. MultiWFN - software for visualization and quantitative analysis of QM calculation output

  16. VMD - software for visualization of molecular structures and isosurfaces

  17. ToposPro - software for geometrical and topological analysis of periodic structures

  18. CrystalExplorer - software for Hirschfield analysis of molecular crystal structures

  19. tochemfig - A freely available tool (on Github) to draw structures in LaTeX format from a variety of input formats (SMILES, files and PubChem entries).

  20. https://github.com/chc08rm/flow_experimental_generator - An automated tool to write experimental description of flow chemistry experiments


Databases

  1. SDBS, Spectral Database for Organic Compounds - Database with spectroscopic information of various organic compounds, mainly 1H and 13C NMR, MS and IR, sometimes ESR and Raman are added too.

  2. Azeotropes database - Freely accessible database with information on the azeotropic behaviour of ~16k binary and ternary mixtures.

  3. Melting point dataset - Database in .xlsx format of ~28k compounds melting points, together with the Chemspider ID of the compound for identification.

  4. Encyclopedia of Reagents for Organic Synthesis (EROS) - A database with reactivity, handling and storage of about 5k reagents, constantly updated year by year.

  5. Refractive Index Database - Has a bunch of optical constants and dispersion formulas for common optical materials. Lifesaver if you need to design a nonlinear optical system.

  6. Natural product database - The Natural Products Atlas is designed to cover all microbially-derived natural products published in the peer-reviewed primary scientific literature.

  7. Dictionary of Natural products - Natural product database. You can search by structure, formula, MW...

  8. Chemical index database - This database is a database of chemical substance properties, containing a large amount of pharmacological and biologically active material properties information data.

  9. EVISA Materials Database - It contains information about Certified Reference Materials (CRMs), standard materials for identification of compounds or calibration, sorbents and reagents used for elemental and speciation analysis.

  10. NORINE Database - Nronribosomial peptides database, contains a lot of data about peptides produced by bacteria or fungi. Among the collected data, the structure as well as various annotations such as the biological activity and the producing organisms, together with the respective bibliographical references.

  11. PhotoChemCAD - Spectral database of material science-relevant molecules (such as porphirines, chlorophylls, etc...). Comes with an accompanying software that can be used to browse the database and analyse the obtained data (for example by calculating the spectral properties of a mixture of compounds).


Websites

  1. Notvodoo - Contains tips and tricks to improve your organic lab skills, like purifications, chromatography and workups.

  2. Organic Chemistry Data - HUGE website with everything you might need about organic chemistry: named reagents, spectroscopy resources, reaction info and more!

  3. Hebrew University of Jerusalem NMR lab - Lots of theoretical and experimental information about NMR data acquisition and interpretation, especially for some more exotic nuclei.

  4. RP-photonics encyclopedia. Has an article on basically everything you could think of in the laser/photonics/optics space. Not enough alone for most things, but a good starting place.

  5. Schlenk Line Guide - Useful website to get some help on how to use and maintain a Schlenk line, for examples how to prepare samples for NMR or how to shut one down.

  6. ACS med chem tips and tricks - Contains a few tips for purification, choice of reagents and solvents, both for setting up a reaction or chromatography.

  7. UC Davis NMR resources - Created by the NMR facility of the UC Davis, it provides a lot of resources from manuals to papers to NMR reading.

  8. Denksport - From Prof. Maguauer and Prof. Trauner groups, it provides quizzes on synthetic organic chemistry, extracted from total synthesis papers. It provides both the questions and the answers as two separate files. The Fukuyama groups also hosts something similar (you have to click on "Group meeting problems" on the left).

  9. Illustrated glossary - Illustrated Glossary of Organic Chemistry. It contains a LOT of terminology. Useful for students too.

  10. Dan Lehnherr - It has loads of resources including: databases, reference data, Laboratory Procedures, Tools, Software and Safety, reference tools and lecture notes.

  11. LiveChart of Nuclides - An interactive chart that presents the nuclear structure and decay properties of all known nuclides through a user-friendly graphical interface.

  12. Biorender - A software for the creation of scientific diagrams and illustrations (images made on the free plan cant be used for publications or commercial use though).

  13. Chemistry Reference Resolver - A free website that allows you to paste a reference and go to the source (even "lazy" citations, as they call them: "acie 45 7134" correctly brings you to this paper, for example). It can also resolve much more such as Sigma-Aldrich catalogue numbers, DOIs, SDSs, etc... You can read the help section for more info.


Scripts

  1. Gaussian Matrix Parser - A python script to parse the output of a Gaussian calculation and write a matrix with the desired values on a text file.

Productivity

  1. Chemistry dictionary for Word spell check

  2. Zotero - Free software for managing your literature and to add citations and bibliography to your papers or reports. It has also a sharing function, to create a shared library with your colleagues.

  3. Mendeley - Another free software from Elsevier for managing your literature. It come with a Word Plugin and it has a "share literature" function too.

  4. Totally Synthetic blog Chemdraw Style Sheet


General papers

  1. NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist by Gregory R. Fulmer et al.Contains a really nice list of NMR shifts of common solvents and impurities (it has both 1H and 13C for various deutarated solvents). It builds up on the previous paper, by adding some more deuterated solvents to the list. Another addition can be found here with the inclusion of commonly used industrial solvents. It can be coupled with nmrpeaks.com: you select the solvent, the ppm shift and the molteplicity of the peak you're seeing in your spectrum and it gives the possible impurities back.

  2. Drying of Organic Solvents: Quantitative Evaluation of the Efficiency of Several Desiccants by D. Bradley G. Williams and Michelle Lawton, a comparative evaluation of common methods for drying common organic solvents

  3. Precipitation of TPPO from solution - Always a painful thing to remove, TPPO can be precipitated out of solution with ZnCl2 in toluene. Another paper has revisited that concept, finding that other inorganic salts can do the same thing.

  4. Interferences and contaminants encountered in modern mass spectrometry - The Supplementary data file contains a spreadsheet with common positive ions, negative ions, adducts and more, useful for identifying peaks in mass spec data.

  5. A Table of Polyatomic Interferences in ICP-MS - On a similar note, a table from PerkinElmer for polyatomic interferences in ICP-MS.

  6. Evan's pKa table - Contains experimental and extrapolated pKa values for various functional groups, both in water and DMSO. Another website has done something similar, but only with carbon acids.

  7. Gaylord Chemical Company DMSO Technical Bulletin - Everything you might need about DMSO such as physicochemical properties, decomposition rates and reactions.


Field-specific papers

Organic chemistry

  1. What can reaction databases teach us about Buchwald–Hartwig cross-couplings? - A paper with a data-driven analysis of Buchwald-Hartwig reaction conditions extracted from SciFinder, Reaxys and publicly available patents. Has a nifty cheat sheet with suggested reaction conditions for B-H reactions.

  2. Sigma-Aldrich cross coupling reaction guide - It's a cheat sheet with a lot of suggested conditions for several cross-coupling reactions divided by chemical class (e.g., bulky amines Buchwald-Hartwig, amide Buchwald-Hartwig, etc...). It should be free to download.

Computational chemistry

  1. Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results - A nice "back to basics" paper that analyses how computational medicinal chemists inspect the docking results. Could be a starting point for some nice discussion.

  2. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry - An excellent cheat sheet by one of the most well-known computational chemists, Prof. Dr. Stefan Grimme. If you need a starting point to do some QM calculation on your systems you can start looking at these examples. Disclaimer: you should still be looking in the literature for similar cases as yours, don't just take these protocols at face value.


Books

  1. Organic Syntheses - More of a journal than a paper, it contains thousands of freely available synthetic reactions. Prior to publication, the reactions have been validated in an independent laboratory. It also comes with tips, tricks and photos for setting up the reaction!

  2. Purification of laboratory chemicals - The Bible for purifying common organic reagents and solvents. You can search for them in the text by name or in the index by CAS number (reccomended).

  3. Greene's Protective Groups in Organic Synthesis- The main reference about protecting groups for several functionalites, together with the conditions used for their insertion/removal. It has also stability tables for various protecting groups for a rapid check.

  4. Properties, Purification, and Use of Organic Solvents - Contains a huge amout of data about organic solvents such as boiling and melting points, IR absorbance, dipole moment, refractive index and many more.


Reddit posts

  1. Suzuki troubleshooting

  2. Negishi troubleshooting

  3. Catalytic Hydrogenation

  4. General lab notebook techniques

Please let me know of any problems, I'll try to update it as quickly as I can!

EDIT: Thank you guys for the help!


r/Chempros 4h ago

Alternative to Agilent PP Solvent Bottles

5 Upvotes

We use the recommended, bio-compatible PP solvent bottles from Agilent for our LC-QToF systems for oligo workflows. Does anyone can recommend an alternative to the original bottles? We generally think 80 dollars for a plastic bottle seems a bit expensive, but we are also worried that we introduce some leachables, if we use standard PP bottles (around 10 dollars). If you would have any tested recommendation for a vendor or even a product number, that would be awesome. Ty!


r/Chempros 3h ago

Nishimura's catalyst?

0 Upvotes

Does anyone know from which supplier you can purchase Nishimura's catalyst (Rh2O3/PtO2 xH2O; Bull. Chem. Soc. Jpn. 196134, 1544) in the US? Sigma's supplier Umicore has discontinued it, and it's not in Fisher, Strem, or TCI's catalog. All other attempts at contacting specialty suppliers have failed, and I'm assuming they want someone to be ordering industrial quantities (I just would like it for academic research).


r/Chempros 7h ago

Data Integrity Frameworks

2 Upvotes

I teach chemistry at a regional university, and I wish to improve my instruction in record-keeping (related to my earlier post on electron lab manuals). I'm a biochemist, so I'm most familiar with the biochem side of things, but not all of my students are going in that direction, and I would like to make sure I'm covering all the bases. In pharmaceutical/healthcare-related research, ALCOA++ is the major data integrity framework. Is ALCOA++ used in areas that are unrelated to pharmaceutical/healthcare? If not, what other data integrity frameworks are used?


r/Chempros 21h ago

Cheap long disposable needles

3 Upvotes

Hey! I’m in a lab that just recently started up, and we were hoping to find some long, disposable needles at a reasonable price. I was wondering if anyone might have some recommendations

Edit: 150 to 300mm needles is what I’m looking for


r/Chempros 1d ago

Organic glucose-trichloroacetimidate

5 Upvotes

Hi there, im looking for few practical tips regarding sugar trichloroacetimidates, to be more specific: glucose-2,3,4,6-acetyl-1-trichloroacetimidate.

1) how to store them long term (few weeks tops)? I was using fridge but seems there is some decomposition via GC. 2) purification - do you purify those? I did in the past via chromatography but yields were low- in the 60% area when GC showed 90%+ purity. I assume there was some decomposition on silica to the amide and free 1-OH (this one is confirmed by tlc at least) - edit: looks like large amount of the amide was formed - im not 100% if it was in the glycosilation step or during the synthesis of the imidate but assuming it was formed in the synthesis of the imidate, any tricks how to limit as much as possible?

  • I made the imidate with cat. DBU and excess of trichloroACN and then just evaporated everything. Could maybe resudial DBU affect the reaction ? I did the glycosylation with 0.25 eq TMSOTf at -50C.

thank you


r/Chempros 1d ago

Analytical Seeking: automated titration system

7 Upvotes

Frugal professor here. I often hear of corporate/government/university labs closing shop and liquidating their instruments, thereby selling off expensive equipment for pennies on the dollar. It's hard to stay on top of this, however, so I figured I'd just throw out a line to see if anyone can meet my lab's current need by selling their cast-offs for a good price (or donating):

I'm looking for an automated titration system. Not just any unit will do for my application, but some units are modular enough that they'd be able to get me most of the way there if I supplement with some new parts. I need something that can handle two dosing units and two electrode inputs.

Models I know will fit the bill: Metrohm Titrando 905/906/907 (and some older models; I'm interested in any Metrohm instruments people might have), Mettler Toledo Excellence T9, SI Analytics TitroLine 7800, probably some from KEM.

Pharma/biotech, environmental, and ag labs are probably the likeliest to have something like this. Would love to hear from anyone who might have a line on an instrument gathering dust somewhere. I'm based in North Carolina's Research Triangle; bonus points if you're nearby.


r/Chempros 1d ago

Deprotection of t-Bu ester of the secondary thioamide

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6 Upvotes

r/Chempros 2d ago

How to Handle Selenium Dioxide

13 Upvotes

I was doing a Riley oxidation in the lab, and made sure to follow what I understand is best protocol. I did everything in the hood--weighing, setting up the reaction, and washed the spatula into a selenium waste container. However, taking the spatula out of the hood produced a smell and I put it back as soon as this was recognized. Did I do something incorrectly? Do I need to be concerned about exposure?


r/Chempros 1d ago

Inorganic Palladium (II) bromide reaction with microspatula

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0 Upvotes

r/Chempros 2d ago

For labs using Waters Empower + Review by Exception: What still requires manual QA review?

0 Upvotes

Hi everyone,

I'm trying to understand how QA review works in labs that use Waters Empower (especially with Review by Exception, Custom Fields, and automated processing).

From the outside, Empower appears to automate a lot of routine work—processing, calculations, audit trails, reporting, system suitability, etc.

What I'm trying to understand is what still requires manual review after all of that automation is in place.

For those of you working in GMP/GLP environments:

  • What does a QA reviewer still check manually before approving results?
  • Are manual integrations the biggest reason, or are there other common cases?
  • Do reviewers still have to reconcile information outside Empower (LIMS, MES, QMS, training records, calibration records, etc.), or is most of that already automated?
  • Which review steps consume the most time today?
  • If you could automate one remaining part of the review process, what would it be?

I'm not looking for proprietary information-just trying to understand where today's workflow still depends on humans after a mature Empower deployment.

Thanks!


r/Chempros 3d ago

Phoenix ELN Version 5 Released

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4 Upvotes

r/Chempros 3d ago

Anyone else's PFAS documentation process still basically spreadsheets and hoping suppliers reply?

3 Upvotes

Been around compliance/regulatory-adjacent work for a while, and I keep hearing a version of the same story: a buyer or a new state law suddenly requires proof that nothing in your supply chain contains PFAS, and then it turns into weeks of emailing suppliers, waiting, chasing the ones who never respond, and manually reading through SDS PDFs hunting for some obscure trade name that turns out to be a restricted compound.

What surprises me is how manual this still is for most people, even with how much "AI for everything" talk is out there. Curious how people here are actually handling it day to day -dedicated consultant, internal spreadsheet grind, something else?

(Full disclosure — I've been building something to help with the document-parsing/supplier-chasing side of this specifically. Not trying to pitch here, just genuinely curious how others are dealing with it. Happy to talk more in comments or DMs if it's relevant to what you're facing.)


r/Chempros 3d ago

Organic Practical concerns when working with thiophenol

14 Upvotes

I'm a scientist at a large company, and chemistry is a secondary part of my job. I've previously worked with hazardous chemicals including concentrated HF, piranha solutions, phosphines, fluorinated nitroaromatics, high explosives, concentrated TMAH, azides, and some particularly nasty amines. I haven't worked with many thiols, but given my experience with hazardous chemicals I'm confident that I can handle thiophenol safely. I just want to know more about it as I plan work and consider safer alternatives.

I'm especially interested in practical concerns about working with this chemical beyond what I can find in an SDS. It's fatal by inhalation and dermal contact, but are we talking a whiff and a few drops on skin, or more like wafting an open bottle or splashing it on your skin? I read some comments here about lab coats smelling terrible after working with it in a fume hood (, and the extremely low odor threshold that I worry may clear out our research campus if a small volume is exhausted from the building without going through a bleach trap.

In terms of how much I plan to use and how I plan to use it: I'm planning to make 20-40 g batches of a product, and this would consume 2-4 mL of thiophenol. I plan to use multiple small bottles rather than larger bottles for safety. Reactions will be carried out above 100C but below the boiling point. I plan to ask EHS for Silver Shield gloves to wear inside a harder shell, a properly fitted, certified respirator, and an appropriate chemical apron. I plan to have a bleach bath in the fume hood to soak syringes and glassware, and ask the company to install a bleach trap (though I've never seen or used one before). Does this sound adequate? Overly cautious? What things might surprise me in working with this chemical that I should be aware of?


r/Chempros 4d ago

Organic Work in chemistry automation?

8 Upvotes

What do you think of such a position? Do you believe that this is the future of all high throughput screening and synthesis? Would you accept a position in an automation lab, and what would you think if you saw it on someone's CV?

Does one facilitate their unemployment by contributing to this field?


r/Chempros 4d ago

Generic Flair Organometallic/coordination chemistry vs nanomaterials heavy fields, which is actually growing more and suitable?

11 Upvotes

Hi, I've a master's in chemistry, currently working on Co₃O₄ nanozyme and copper-dmpz complex.
During my undergrad and a year later, I worked on organometallics and even though I find ochem difficult, I was enjoying the research work.

For my master's dissertation, I worked on nanomaterials and I feel like moving away from nanomaterials as my main direction because I keep running into the same loop: empirical synthesis, characterisation that stops at here's the TEM image and UV graphs and very little actual mechanistic explanation for why something works. Feels like a lot of the output is new papers rather than new understanding. I find it frustrating

I want to move toward organometallic and coordination chemistry, and catalysis in the classical sense

Question for people further along than me: based on where funding, publication trends, and industrial pull actually are right now, which of these two is growing faster, and which is the better long-term bet for someone trying to build a research career on actual mechanistic depth rather than volume? Am I underestimating how much nanomaterials work still dominates hiring and funding, even if I personally find it shallow?

Anyone who's made a similar switch, what did you wish you'd known going in?

I'm applying for a PhD, and I don't want to drag myself into something where I've no interest and also no funding.

EDIT: I want to get into industry after a postdoc or PhD.


r/Chempros 3d ago

Can a short PEG chain (6-8-unit) drastically affect the reactivity of a substrate?

1 Upvotes

I am trying to do a simple reaction - displacement of a p-nitrophenol of a carbonate, with an amine, to yield a carbamate. The reaction was successful with one substrate, but unsuccessful on another -at rt no conversion, with heat the starting material decomposes. There are no obvious differences in sterics or electronics between the two. However, the problematic substrate possesses a PEG chain in close proximity to the reactive site.

Could the PEG wrap itself around the carbonate and hinder the reaction? Have you ever encountered anything akin to this?


r/Chempros 5d ago

Trying to separate a naphthoquinone and tetralone. This is the best separation I can get. System is pet ether:EA (90:10)

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23 Upvotes

r/Chempros 5d ago

Demethylation

0 Upvotes

I have a compound which has 7 methoxy(aryl) and 1 benzyl protected OH. I need to do demethylation of all 7 methyl ethers without touching benzyl phenyl ether. Any procedure for selective deprotection? Tried BBr3 where I observed debenzylated pdf. (Reaction tried 0°C).


r/Chempros 5d ago

Color-forming reagents for alkynes

3 Upvotes

I'm trying to synthesize compounds containing alkynyl groups in my lab. I'm looking for a color-developing reagent that reacts selectively with alkynyls—not a reagent like potassium permanganate that reacts with just about anything—but does anyone have any suggestions?

Currently, our lab has molybdenum phosphate, ammonium cerium molybdate, anise aldehyde, and iodine.


r/Chempros 6d ago

Polymer Ways to separate these compounds?

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18 Upvotes

Dear community,

I am performing the following reaction in the lab, where I couple two diaminododecane (DAD) molecules to imidazole-activated polyethylene glycol (10 kDa). A few problems with this reaction:

  1. DAD is a pain to dissolve in any solvent, which is why I am now falling back onto DMF. Does anyone know any (more convenient) solvents that I could use?
  2. Main problem: The workup. Right now, I precipitate the reaction mixture into ether, but the high equivalents and solubility issues of DAD result in a very long and painful workup (with many consecutive precipitations). I'm asking to see if anyone has any suggestions for an easier, more straight-forward way(s) to isolate my final product?

I'd happily answer any further questions regarding this setup. For reference, I am not a diehard chemist by training, and my chemistry lab is not as equipped as most labs you all are probably in.


r/Chempros 6d ago

Trouble separating nitrile starting material and primary amine product by TLC

1 Upvotes

Hi everyone! I would appreciate some help.

I am new to organic synthesis and I am facing an issue while analyzing my reaction. I am trying to monitor a reduction of a nitrile to a primary amine by TLC. The only difference between the starting material and the product is that the starting material contains a cyano group (-CN), while the product contains an amino group (-CH₂NH₂).

I performed a H NMR of the crude reaction mixture, but the region where I expected to observe the signals from the amino group was very crowded, so I decided to monitor the reaction by TLC.

Since I know that amines often interact strongly with silica, I added 2% triethylamine to the eluent. However, the starting material moves normally, while the product remains almost completely stuck at the baseline (Rf ≈ 0).

I know I don’t have any more starting material, because it traveled, while the product stagnated.

Has anyone experienced something similar?

Thank you for any suggestions!


r/Chempros 6d ago

UHPLC Clicking Noise With Multiple Solvent Lines - Advice?

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0 Upvotes

r/Chempros 6d ago

Organic Graduate level Organic/Analytical Chemist Book Recommendations

11 Upvotes

About to be a second year graduate student and I’m hoping to get some good organic/physical organic/analytical chemistry book recommendations. I’ve already taken my classes, but that was kind of a fever dream. I feel like I have hit a wall theory wise and it could be imposter syndrome talking, but I just feel like my breadth of knowledge isn’t growing. My lab mainly deals with organic synthesis, mass spec type of analysis, and lasers/light, any recommendations to keep sharpening my brain would be appreciated!


r/Chempros 6d ago

Organic Ultrasound Synthesis / Frequency Dependence?

9 Upvotes

I have a student project that's been going in an interesting new direction, and one of my students ran across a paper (https://www.tandfonline.com/doi/epdf/10.1080/17518253.2014.901427) showing what looks like really good results using ultrasound at room temp rather than reflux at higher temps.

Sadly, the paper has next to nothing in detail of the experimental setup/conditions. I've done some general perusing of papers related to ultrasound synthesis, but it's not something I've ever had the opportunity to explore before, so I thought I'd ask here, both some more specific questions and then a general one.

1) Other than the general ranges (low power <100 KHz vs higher power), how important is matching frequency to a lit procedure? The paper we found uses 35 KHz and I've got an ultrasound bath that should be 40 KHz. My immediate thought is that shouldn't be a big difference and it should be fine, but I thought a "gut check" with people who have more practical experience would be good.

2) Solvent selection. I've been having good luck with similar syntheses in refluxing ethanol, but this procedure seems to swap that for water. Are there any particular issues I should be aware of with solvent selection specifically for ultrasound procedures?

3) I'm planning on giving this a shot using regular glassware suspended in water in a sonicator bath: is there any reason this wouldn't work / any general resources folks would recommend for ultrasound synthesis techniques? I know there's specialized glassware and probe sonicators intended for reactions, but for a "lets see if this works", that seems like a lot of investment.