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
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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
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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
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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 ...
7
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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 ...
7
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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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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
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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
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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
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0answers
114 views

Geometry of a free radical at the bridgehead carbon

With reference to J. Am. Chem. Soc. 1968, 90 (19), 5266–5267, they state: The most favorable geometry of aliphatic free radicals remains an unsolved problem, since existing data are consistent with a ...
5
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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?
3
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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0answers
27 views

For Penicillin Binding proteins, why is the Enzyme-peptide complex less stable than an enzyme-β-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 β-lactam antibiotics. PBPs cross-link adjacent pentapeptides to form ...
2
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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'...