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Questions tagged [reference-request]

This tag is for questions looking for a single specific, or a small number of (citable) references.

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9
votes
2answers
626 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
votes
2answers
449 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
votes
3answers
355 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
votes
2answers
530 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
votes
3answers
1k views

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 ...
9
votes
2answers
2k views

Is there an iron–iron bond in diiron nonacarbonyl?

Diiron nonacarbonyl, $\ce{[Fe2(CO)9]}$, is often depicted with an Fe–Fe bond as shown at the left-hand side: The Fe—Fe bond is usually invoked in order to (1) explain the observed diamagnetism and (2)...
9
votes
4answers
2k views

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
votes
1answer
742 views

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 ...
9
votes
1answer
1k views

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
votes
0answers
461 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 ...
9
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0answers
120 views

Newer ionic radii data than Shannon's 1976 compilation?

Shannon, R. D., 1976, Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides: Acta Crystallographica Section A, v. 32, p. 751–767. DOI: 10.1107/...
9
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0answers
454 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 ...
8
votes
1answer
295 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 ...
8
votes
4answers
8k 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
votes
1answer
1k 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)
8
votes
1answer
322 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
votes
1answer
970 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
votes
1answer
1k views

What substance has the lowest Kₛₚ value?

What substance has the lowest $K_\mathrm{sp}$ and what is its value? The lowest I could find is $2.6\cdot 10^{-124}$ for cobalt(III) sulfide $\ce{Co2S3}$.
8
votes
1answer
140 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
votes
0answers
362 views

How are polarizabilities measured experimentally?

Most common spectroscopies that produce either a full spectrum, a tensor, or a scalar value have a specific instrument associated with them that is relatively self-contained and not custom. For ...
7
votes
5answers
4k views

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, ...
7
votes
5answers
1k views

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 ...
7
votes
2answers
5k views

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 10 mL of red gold sol to protect it ...
7
votes
1answer
94 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
votes
1answer
398 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
votes
1answer
595 views

UV/Vis spectroscopy transition reference

There are mainly fundamental transitions happening during excitation and UV/Vis spectroscopy (as n- > σ* ,π->π* ,n- > π ,..). I am looking for a good reference that shows these transitions for ...
7
votes
3answers
241 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
votes
1answer
183 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
646 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
204 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 ...
6
votes
2answers
1k views

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?
6
votes
3answers
4k views

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
2answers
950 views

What is the most convenient way to prepare ferrous oxide (FeO) in the laboratory?

The Wikipedia page for ferrous oxide states that $\ce{FeO}$ can be prepared by the thermal decomposition of iron(II) oxalate, with the following reaction: $$\ce{FeC2O4 → FeO + CO2 + CO}$$ And that ...
6
votes
1answer
7k 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
votes
1answer
83 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
votes
1answer
149 views

What is the physical state of vitamin E acetate at room temperature and normal pressure

Vitamin E acetate ((+)-alpha-tocopherol acetate) is sold as semi-solid/liquid by Sigma and their safety data sheet gives the melting point as 25 °C. On the other hand, internet databases such as ...
6
votes
2answers
2k 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
votes
1answer
294 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
333 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 λmax ) . I have the CRC handbook but it only has data about some organic solvents in ...
6
votes
2answers
196 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
votes
1answer
5k views

What is the Ksp of Al(OH)3?

Top hits on google are: This site Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 1.3×10^{–33}$ and This site Aluminum hydroxide $\ce{Al(OH)_3}$ >> $ 3×10^{–34}$ which is one order of magnitude ...
6
votes
2answers
2k views

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
681 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}]...
6
votes
0answers
116 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 ...
6
votes
0answers
975 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 ...
6
votes
0answers
170 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
votes
0answers
355 views

What is the most accepted explanation of aurophilicity?

Gold has a special property called aurophilicity. Inorganic chemistry by Huheey has some explanation, but that was not enough to clear the conception.
5
votes
6answers
6k views

Resources for learning Chemistry

Based on various other Stack exchange site (Mandarin Chinese, Russian and German), we adapt this project here for chemistry, since it's a great idea to have all kinds of resources in one place. This ...
5
votes
2answers
61 views

Where can I find ranges of isotope abundances?

I'd like to know how much stable isotopes like $\ce{^{13}C}$, $\ce{^2H}$, $\ce{^{17}O}$ and $\ce{^{18}O}$ deviate from their natural abundances in the earth's crust among all possible compounds we may ...
5
votes
1answer
1k views

A “Bible” for molecular orbital theory?

Linus Pauling wrote the famous "Nature of the Chemical Bond" which is a Bible of sorts for valence bond theory. However, VB theory was combined with crystal field theory to form molecular orbital ...