Questions tagged [reference-request]
This tag is for questions looking for a single specific, or a small number of (citable) references.
83
questions with no upvoted or accepted answers
18
votes
0answers
335 views
f-electrons in chemistry of heavy transition metals
In one lecture on recent MCR-X conference I was puzzled by a side-note "f-hole is critical to describe DoS of $\ce{IrO2}$ correctly." The context was DFT periodic plane-wave calculations with ...
10
votes
2answers
168 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 ...
9
votes
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 ...
7
votes
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 ...
7
votes
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
votes
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 ...
6
votes
0answers
610 views
Reaction rate constants for methane combustion
I can't find a rate constant or activation energy for the methane combustion reaction given by:
$$\ce{ CH4 + 2O2 -> CO2 + 2H2O}$$
Do all reactions have a rate constant? The NIST web site lists ...
6
votes
0answers
362 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
0answers
114 views
Geometry of a free radical at the bridgehead carbon
With reference to J. Am. Chem. Soc. 1968, 90 (19), 5266ā5267, they state:
The most favorable geometry of aliphatic free radicals remains an unsolved problem, since existing data are consistent with a ...
5
votes
0answers
91 views
Advanced Quantum Chemistry Reference for Reactivity Phenomena
I'm currently in organic synthesis seeking to develop quantitative "physical" (that of a physicist), rather than "chemical", intuition for areas where traditional VSEPR/ MO models cannot fully ...
5
votes
0answers
67 views
Where can I obtain research material on the synthesis of polypyrrole?
I'm studying Chemistry at A-level and a large part of the course is a researcher paper that takes most of the year.
Conductive polymers interest me. I'm struggling to find any surfeited researcher on ...
4
votes
0answers
65 views
Calculating the energy of a molecule using probability distributions
I wish to calculate the energy for a protein where the position of all the C-alpha atoms is known.
One way is to calculate the pairwise distances between the atoms and then look up a probability ...
4
votes
0answers
248 views
How to get the second electron affinity of tellurium?
I need the value of the second electron affinity of Te, i.e. the energy change associated with the attachment of an electron to a $\ce{Te-}$ anion
$$\ce{Te- + e- -> Te^{2-}}$$
In the books (e.g. J. ...
4
votes
0answers
141 views
Approximate magnetic susceptibility of these liquid propellants?
This question asks if the comparatively large paramagnetic susceptibility of liquid oxygen (LOX) is considered when designing rocket tank and engine systems. This comment suggests fuels such as RP-1 (...
4
votes
0answers
146 views
Consumer Report for Lab Equipment
I'm just wondering if anybody here knows of a Consumer-Report-like publication for lab equipment. Something that would give the specifics, as, for example, the flow rate of a distilling condenser, etc....
3
votes
0answers
38 views
How does one calculate the electronic difference density in practice?
I am interested in calculating electronic difference density maps. These have been described for quite a long time by Bader and others. For example, below is the fourth of a series of papers which ...
3
votes
0answers
57 views
Is there a standardized way to assign a label to the symbol of a chemical element (in a published work)?
When referring to a particular atom, both in text and when using a graphical representation, several conventions are being applied.
In the field of crystallography an arabic numeral either follows ...
3
votes
0answers
259 views
How to tell 'orthokinetic' apart from 'perikinetic' based on their prefixes?
During a test in colloid and surface chemistry, students were asked to distinguish between two terms: orthokinetic and perikinetic coagulation.
The rate of aggregation is in general determined by ...
3
votes
0answers
218 views
How to get the SMILES from structure without software?
Usually I use online programs and structure drawing tools to find the SMILES of a compound. How to find the SMILES without software? Where to find resources to learn it?
asked May 16 '17 at 15:22
Pritt says Reinstate Monica
8,0173 gold badges27 silver badges79 bronze badges
3
votes
0answers
5k views
Typical values of activation energies?
Where can I find typical values of the Arrhenius activation energy for arbitrary reactions? I only want to have orders of magnitude estimates, but so far I have not been able to find any good resource ...
3
votes
0answers
85 views
Error hunting: Guidelines on detecting error cancellation and locating their sources as much as possible?
It is known in computational chemistry, when computing e.g. electronic ground states energy and geometric paramters (bond lengths, angles, torsions etc.) of a given molecule using an ab initio or DFT ...
3
votes
0answers
150 views
How/where can I find a reliable atomic radii table?
I am currently working on a periodic table to include it in a experimental chemistry book and I would like to include non-bonded atomic radii data so it would be easier for the students to learn about ...
3
votes
0answers
130 views
Material that acts as a “sponge” for sulfuric acid?
I would like help with a materials problem I am looking into that pertains to a product I would like to develop.
What I seek is some kind of substrate that acts like blotter paper does. Ideally, the ...
3
votes
0answers
141 views
Understanding mzML, specifically precursor mass
I'm a Biotechnologist and computer scientist, migrating into the field of Mass Spec. for my new position. Some things I know well, and others not at all. Please be patient :)
I'm working with OpenMS, ...
3
votes
0answers
193 views
Relative etch rates of nitric acid on metals and oxides
I am trying to either find or calculate the etch rate of nitric acid ($\ce{HNO3}$) for various different metals and oxides. The ones I am interested in are titanium ($\ce{Ti}$), zirconium ($\ce{Zr}$), ...
3
votes
0answers
49 views
Graph of compounds/reactions used on the industrial scale
I'm looking for a machine-readable database describing industrially useful reactions in terms of inputs, outputs, and (possibly) catalyzers etc. for a large portion of, or (much more preferable) the ...
2
votes
0answers
38 views
Concentration of sulfur in turbid solution
I recently participated in an experiment where I need to calculated the reaction orders and the reaction constant of the reaction:
$$\ce{8 Na2S2O3(aq) + 16 HCl(aq) -> S8(s) + 8 SO2(g) + 16 NaCl(aq) ...
2
votes
0answers
29 views
Is there a better coordinate framework and symmetry operator for constructing molecular orbitals of molecules with higher-order geometry?
The following excerpt is taken from [1] (with a few rewording, emphasizes are mine).
In an attempt to construct molecular orbital (MO) of any molecule, one needs to determine the symmetries of ...
2
votes
0answers
78 views
Equilibrium Constants for Diatomic Gases at High Temperatures
I'm new here and I haven't taken chemistry beyond high school, so please forgive the ignorance. I am reading a book about hypersonic aerodynamics, and I am trying to connect some chemistry knowledge ...
2
votes
0answers
176 views
What is the correct formula for iodonium ion?
Previously, I have made a comment on user @Maurice's response to a question where he enquired about the existence of $\ce{I3+}$. I cited a paper1 which said that $\ce{I3+}$ is (apparently?) called ...
2
votes
0answers
115 views
What is the activation energy barrier of uncatalyzed nitrogen fixation?
I'm interested in the activation energy ($E_\mathrm a$) of uncatalyzed aqueous nitrogen fixation:
$$\ce{3 H2 + N2 -> 2 NH3}$$
Biology performs this reaction with the nitrogenase enzyme at room ...
2
votes
0answers
166 views
Which material are piezoelectric buzzers made of?
Which material are these buzzers made of?
Does it depend on the manufacturer or they all are made of the same material? The Wikipedia page does not say anything about the material. I found some ...
2
votes
0answers
91 views
Antisymmetrized Product of Strongly Orthogonal Geminal (APSG) method
To get a deeper understanding of electronic structure methods, like Hartree-Fock, MP2, and Coupled Cluster method, there are many small programs (codes) available in Python, C++ or Fortran, for ...
2
votes
0answers
76 views
Single crystal LiF solid state NMR
I haven't been able to find any literature on $\ce{^{19}F}$ solid state NMR studies of $\ce{LiF}$ crystals, not even $\ce{LiF}$ powders. Is there any NMR chemists who is familiar with $\ce{LiF}?$ Any ...
2
votes
0answers
47 views
Can someone suggest me important references for deriving EOM in MCSCF?
I am currently starting a project dealing with MCSCF method. Can someone please give me references (papers or lecture notes are preferred) which may be considered as the "corner stones" in the history ...
2
votes
0answers
28 views
Help finding a thixotropic suspension with specific properties for 3d printing
I currently doing research on 3d printing on circuit boards. The technique we are using is to put a conductive material, I.e ceramics/metal in a gel/polymer, to print the suspension and then when is ...
2
votes
0answers
190 views
Reaction of PLA plastic with methane or carbon dioxide
PLA (polylactic acid) plastic is commonly used for 3D printing, and I would like to create a 3D printed part that can be used in an experiment with methane ($\ce{CH4}$) and carbon dioxide ($\ce{CO2}$) ...
2
votes
0answers
102 views
Reference for assignment of symmetry (term symbols) of electronic states
I am looking for a textbook and/or internet resource where I can find the reference for assignment of symmetry of electronic states systematically.
For example, $$ \ce{^1\Delta^{}_{g}}, \ce{^3\Sigma^{...
2
votes
0answers
100 views
Brownian motion of colloids at high density
Colloidal particles in dilute suspensions tend to perform a universal type of Brownian motion at finite temperature, according to the Stokes Einstein relation $D\approx\frac{k_BT}{6\pi \eta r}$ in the ...
2
votes
0answers
27 views
For Penicillin Binding proteins, why is the Enzyme-peptide complex less stable than an enzyme-Ī²-lactam complex?
I'm trying to figure this out. I cannot find any publications that go into good detail about the chemistry of PBP inhibition by Ī²-lactam antibiotics.
PBPs cross-link adjacent pentapeptides to form ...
2
votes
0answers
65 views
Looking for solubility kinetics of zinc chloride hydroxide monohydrate
$\ce{Zn5(OH)8Cl2.H2O}$ is a crystalline solid insoluble in water. Often used as nutritional supplement. Preparation and chemistry of zinc chloride hydroxide monohydrate is known. I am looking for some ...
2
votes
0answers
33 views
Reference request for properties of amorphous titanium carbide (a-TiC)
I assume through some side reaction I'm getting $\ce{TiC}$ in my $\ce{TiO2}$ samples after calcination and I need some basic information about the properties of amorphous $\ce{TiC}$.
Is it ...
2
votes
0answers
424 views
What is the explanation of the odd even effect in liquid crystals?
What is the most accepted theory for explaining the odd even effect in liquid crystals? Can anyone explain and refer the corresponding paper?
2
votes
0answers
100 views
Ink / formulation chemistry: What lab requirements
Little open information can be found on the requirements of the manufacture, development and testing of gel and printing inks.
It seems that most ink manufacturers have their own specific lab ...
2
votes
0answers
88 views
Nomenclature in Other languages
Even one letter can make a huge difference in Chemistry Nomenclature. So I am looking for credible resources that is specifically published for explaining Nomenclature rules, examples in Spanish. Any ...
2
votes
0answers
366 views
Delta G values for Pyruvate--> Alanine vs. Oxaloacetate -> Aspartate ->Asparagine
What are the delta G values for the mammalian (human) biosynthesis of alanine from pyruvate, and for the conversion of oxaloacetate to asparagine? (assuming no particular cellular restriction or other ...
2
votes
0answers
247 views
Graph theory, isomer enumeration and chemical graph theory
Where could we find a good description of graph theory applied to the general problem of isomer enumeration and chemical graph theory?
2
votes
0answers
91 views
Reference to find dielectric constants and dielectric relaxation time
I am working on a Master degree and need to know the following data :
The static (low frequency) dielectric constant of isopropanol at 25 °C
The Optical (high frequency) dielectric constant of ...
1
vote
0answers
27 views
Free on-line dissociation constants
Is there a decent on-line source for dissociation constants for acids and bases as CRC alternative?
This chemistry stackexchange old answer no longer has valid links:
Is there an online database of ...
1
vote
0answers
22 views
Molar conductivities of aqueous electrolytes at 1 M
In the following table from the CRC Handbook, molar conductivities of aqueous electrolytes are given for concentrations from infinite dilution to 0.1 M. However, I am looking for values at 1 M, and I'...
