Questions tagged [reference-request]
This tag is for questions looking for a single specific, or a small number of (citable) references.
357
questions
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Is isobutyl chloride or ethyl chloride more reactive in an SN1 reaction?
Compare the rate of $\mathrm{S_N1}$ reaction in the following compounds:
We see that both compounds form primary carbocations. However, there is more hyperconjugation in the second compound as ...
10
votes
1answer
215 views
Finding large databases of sphere packings
Part of my research is investigating sphere packings and their properties.I really would like a large database of sphere packings that I could investigate using a program I have written that tells me ...
10
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0answers
775 views
Is it possible to self-teach yourself most of organic chemistry and biochemistry without access to a lab or university resources? [closed]
I'm stationed on a US Navy warship and I often wonder if its possible to master these subjects without access to a college instructor. I've been reading introductory books on organic chemistry and ...
10
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2answers
169 views
Research-backed articles on cast iron seasoning
I've always seasoned my cast iron pans with vegetable oil because that was what I was taught. I'd done some research before, and even came across this StackExchange post on asking the best oil for the ...
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What is “super” in superphosphate?
This question is inspired from a previous question(marked unclear). I don't know about the context of that question but I was intrigued by a statement in that question:
Superphosphate is used ...
9
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5answers
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How can I calculate the charge distribution of a water molecule?
I would like to obtain the 3D charge density of a water molecule for plotting purposes (i.e. not necessarily super-accurate). I know this is a tough problem, but I'd like to give it a try. Since I'm ...
9
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5answers
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Is there a database on chemical reactions, similar to NIST, but far more complete?
The only thing I'm interested in is to be able to search all reactions involving that compound in the database. Equilibrium constant, reaction rate and energy of activation would all be very welcome, ...
9
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2answers
813 views
Inorganic chemistry handbook with reaction lists
There is a handy handbook on common inorganic substances' properties called "Reactivity of Inorganic Substances" (eds. R. A. Lidin, V. A. Molochko, and L. L. Andreeva). It was originally written in ...
9
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2answers
506 views
Image of crystal structure
Is there any websites or resources where I can get a good image of a certain crystal structure? In my case I'm looking for lead(II) tungstate $\ce{PbWO4}$ and I can't find a vivid graphic on google (...
9
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3answers
444 views
What is Nesbet's theorem?
In a talk by Frank Neese there was a slide with title "Nesbet's theorem" and an equation indicating something like "if your wavefunction has the double excitation amplitudes correct, then you can get ...
9
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2answers
541 views
How to determine omitted units in a publication
I have found a 1954 paper in J. Am. Chem. Soc. which gives various temperatures in degrees but does not specify units.
A snippet of the introduction is:
Titanium reacts appreciably with fluorine ...
9
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InChIKey generation from InChI
I am trying to find some good resources to understand generation of InChIKeys from the InChI. There seems to be no resource available online. I have gone through the Wikipedia article for InChI, but ...
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Introduction to Chemistry Textbook - Theory based
TL:DR conditions below
Highschool to first year undergraduate level
Theory based(Experimentation not wanted)
General - Giving a good introduction to all or most areas of Chemistry
Rigorous - ...
9
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1answer
342 views
Standards for drawing chemical molecules
I'll preface this by saying I haven't had a chemistry class in 10 years and molecular structures are not my thing. But I'm submitting a revision to a journal paper where I need to include figures of ...
9
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1answer
2k views
How to choose proper active space in method such as CASPT2 and CASSCF?
I am confused about other research paper which use CASPT2 method. I am not clear about how to choose active space. What can I refer to? (tutorial reviews, papers, or any other things)
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1answer
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How to perform molecular dynamics simulations of charged systems?
The GROMACS official documentation (see here) states that a system with non-zero total charge will yield an error:
System has non-zero total charge
Notifies you that counter-ions may be required for ...
9
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1answer
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Covalent bond deformation
When do covalent bonds of a molecule $M$ extend or compress while no bonds in $M$ are broken? I can conceive of some possibilities but I don't know how common they are:
Temperature changes
Inter-...
9
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0answers
579 views
Free Web-Based Orbital Solver to look into the Walsh orbitals of a perturbed cyclopropane
There exists a free online orbital calculator.
When I draw cyclopropane it plots three molecular orbitals, but unfortunately it doesn't use the Walsh orbitals.
Are there any free online tools which ...
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4answers
12k views
Reason for the formation of azeotropes
Why is it that some liquid mixtures (that exhibit positive/negative deviation from Raoult's law) form azeotropic mixtures at certain compositions? What is the physical reason behind this; are there ...
8
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1answer
384 views
What are introductory level books on chemical engineering?
I'm currently enrolled in a chemical engineering course in my college, and in my first year, I'd like to get a nice introductory book on that field of study.
I'd prefer that the book covers several ...
asked Oct 23 '17 at 14:37
Pritt says Reinstate Monica
8,0173 gold badges27 silver badges80 bronze badges
8
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1answer
349 views
Tunneling corrections in reaction rates
I've studied Transition State Theory since I asked this a while ago, but so far I have not been able to find a detailed explanation of how tunneling corrections are implemented into reaction rates ...
8
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1answer
1k views
Difference between single point energy and dimerization energy
I am investigating potential energy surface characteristics of some electrostatic monomeric interactions e.g. $\ce{F-H}$...$\ce{F-H}$.
I'm using DFT and SCS-MP2 to perform the necessary calculations ...
8
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1answer
149 views
What is “physicist's water”?
There is a statement on page 60 of this dissertation:
the "physicist's water molecule" ($\ce{O-H = 1.1 \mathrm{\mathring{A}}, \angle HOH = 104^\circ}$)
I understand it to be a model similar to the ...
8
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3answers
264 views
Is it wise to use ECPs on light atoms for electronic structure calculations?
So, I have a big organic molecule consisting of $\ce{H}$, $\ce{C}$, $\ce{O}$, and $\ce{N}$ atoms and the goal is to find its equilibrium geometry and US/Vis spectrum. The molecule is so big that I was ...
7
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2answers
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What is “gold number”?
I was reading about gold number and a book defined gold number as following:
It is the minimum mass in milligrams of a stabilizing agent which is added to the 10Ā mL of red gold sol to protect it ...
7
votes
1answer
727 views
Density range of table salt?
Does anyone have a reference for the density range of common table salt $(\ce{NaCl})?$
A pure $\ce{NaCl}$ crystal has a density of $\pu{2.16 g/cm^3}.$ However, the salt granules in table salt don't ...
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Does copper(III) nitrate exist?
I was balancing this reaction when I found an unusual compound had been formed.
$$\ce{Cu(s) + HNO3(aq)-> Cu^{3+}(aq) + NO(g)}$$
My attempt:
Balancing oxidation number:
$$\ce{Cu -> Cu^{3+} +3e^-...
7
votes
1answer
103 views
Is electron density a good measure of similarity between molecules?
I am looking for a good similarity measure between molecules in order to use it with machine learning algorithms. I found a paper, CarbĆ³, R., Leyda, L. and Arnau, M. (1980), How similar is a molecule ...
7
votes
1answer
111 views
Reference for electronegativities of different metal oxidation states
A long time ago I was researching the effect of the self regulatory response in Fe and Co. I found that my results made sense based on the idea of the electronegativity of the ions considered. I found ...
7
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1answer
358 views
Reference for UV/Vis Spectroscopic Data request
I am looking for a complete reference of UV/Vis spectroscopic data for organic materials ( mostly interested in Ī»max ) .
I have the CRC handbook but it only has data about some organic solvents in ...
7
votes
1answer
461 views
References for Transition State Theory and Quantum Transtion State Theory
Having asked recently this, I started to look for good references and notes on Transition State Theory and, also, modern versions of it including things like tunneling (which isn't taken into account ...
7
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1answer
618 views
UV/Vis spectroscopy transition reference
There are mainly fundamental transitions happening during excitation and UV/Vis spectroscopy (as n- > Ļ* ,Ļ->Ļ* ,n- > Ļ ,..). I am looking for a good reference that shows these transitions for ...
7
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1answer
204 views
Different chemoselectivity of transition metals in catalytic hydrogenation
I am quoting my Clayden et al 2nd edition:
Some catalysts are particularly selective towards certain classes of compound – for example, Pt, Rh and Ru will selectively hydrogenate aromatic ...
7
votes
2answers
724 views
Cell overpotential diagrams
Is there anyone who knows a book where I can find a detailed explanation of cell overpotential diagrams, like the ones shown here?
Thanks in advance!
7
votes
1answer
243 views
Quantum mechanical (or QFT) description of mesomeric effect
This is rather a question about finding the right literature, since the answer would probably exceed a typical forum post.
In organic reactions, mesomeric and inductive effects are of tremendous ...
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0answers
1k views
Tables/database/literature of specific or optical rotation
I'm looking for a comprehensive reference of experimental specific rotation or optical rotation data. It can be a published literature review, a free web database with API access or one that permits ...
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0answers
204 views
Accurate textbook about synthesis of (organophosphorus) chemical warfare agents
Lately I've been interested in the chemistry of nerve agents due to reading Patrick's Introduction to Medicinal Chemistry in which they were only briefly discussed. I bought the Handbook of Toxicology ...
6
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2answers
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Reaction of borax with NaOH
How does borax react with NaOH?
My textbook says that sodium peroxoborate is formed. I couldn't find the reaction anywhere else.
Can anyone verify as well as explain it?
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votes
3answers
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Periodic table for printing
I there a Good Version of a printable Periodic table Which is minimalistic and gives necessary information only such as -
At. Number
Element Name
At. weight
Shell configuration
color coding of ...
6
votes
1answer
8k views
Why is the standard enthalpy of formation of elements in their native forms zero?
Why is the standard enthalpy of formation of $\ce{O2}$ and other reference forms of elements equal to zero?
Well, from what I know, bonding releases energy.
Also, does anybody know a source for ...
6
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1answer
90 views
When was oil discovered to be of biological origin?
Is there an article, book, some account of the discovery that crude oil came from decayed biological material?
6
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1answer
169 views
Exact meaning of “degree of crosslinking” in polymer chemistry
In the ion-exchange chromatography literature, a term "degree of crosslinking" appears frequently. Ion exchange resins are typically made from divinylbenzene and styrene. One of the stated ...
6
votes
2answers
4k views
Hash and Wedge nomenclature
One of the first things learnt in organic chemistry is that wedged bonds can be thought of as bonds coming out of the plane of the paper towards you, and hashed bonds can be thought of as bonds going ...
6
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1answer
322 views
A thorough benchmark of DFT functionals without dispersion corrections
So, I'm looking for a benchmark of DFT functionals not including dispersion corrections. Something similar to Grimme's and coworkers GMTKN30 database, but for benchmark calculations done without ...
6
votes
1answer
103 views
What is “dithreitol”?
The article by Hu et al. [1] mentions a compound "dithreitol" in the Saliva Proteome Analysis section (emphasis mine):
For the "shotgun" approach, saliva samples (1 mL) were pre-fractionated with ...
6
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2answers
198 views
Synthesis Challenge
I have been trying to make a monomer reached a dead end in the middle. A B C are the products I have made so far respective order. After reaching C I wanted to prepare 2 but could not find a way to ...
6
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1answer
6k views
What is the Ksp of Al(OH)3?
Top hits on google are:
This site
Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 1.3Ć10^{ā33}$
and
This site
Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 3Ć10^{ā34}$
which is one order of magnitude ...
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Synthesis of oxalyl chloride that doesn't involve phosphorus
I have been synthesizing TCPO (bis(2,4,6-trichlorophenyl) oxalate) for chemiluminescent reactions, using 2,4,6-trichlorophenol and oxalyl chloride.
Since I am tired of paying for oxalyl chloride (and ...
6
votes
1answer
836 views
Is there a list of known rate laws for reactions?
I've been scouring the web for a website/pdf that lists/tabulates reactions and their corresponding rate laws. Something like:
\begin{align}
\ce{A + B &-> C} & \text{rate}&=1.234[\ce{A}]...
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0answers
141 views
Where to find experimental spin-orbit coupling constants?
I am searching for experimental spin-orbit coupling constants, particularly for main group elements and Cr(0) to calculate correlation consistent Composite Approach (ccCA) energetics. This method ...
