# All Questions

6,946 questions with no upvoted or accepted answers
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### Single-molecule magnet with electrically-controlled permeability: How does the Titan Shield from Deus Ex work?

In a recent installment of Deus Ex game series there is an augmentation called "Titan Shield" (it has nothing to do with $\ce{Ti}$ element): A neodymium skin underlay matrix built of nano-...
881 views

### How does the silver nucleate on glass in Tollen's reagent mirroring?

I want to know the exact mechanism for how silver would start to grow during a mirroring with Tollen's reagent. I've made two pictures to illustrate how I see the nucleation/growth process of silver ...
13k views

### Melting and boiling point trend in Group II

The following picture shows the melting and boiling point trends down group II elements. I have added question marks where the variability in data was rather disturbing (over two hundred degrees ...
876 views

### Ambimodal transition states in some organic reaction pathways

In many computational studies, mechanisms appear to have so-called ambimodal transition states, i.e. a transition state which can lead to multiple products, in conflict to the common undergraduate ...
343 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 ...
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### Manuals for a Cahn TG-171 Thermogravimetric Analyzer

Recently a Cahn TG-171 Thermogravimetric Analyzer was donated to my school. We did not get a service or user's manual with it, and some of it still needs to be put back together. I have tried to ...
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### In rovibrational spectra, when exactly is the Q branch forbidden?

I'm aware that the Q branch ($\Delta j = 0$) is usually not observed in rotational-vibrational spectra of diatomic molecules in the gas state, however, I've heard different things about when exactly ...
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### How to Calculate Transition Dipole Moment from Two Known Wavefunctions

I am interested in calculating the transition dipole moment (TDM) from the information from two wavefunctions of different states. This is somewhat similar to calculating the molecular dipole moment ...
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### Tetrahedrane Properties and Analogs

I took a look into some tetrahedrane (C4H4) analogs, platonic hydrocarbon, basically very strained tetrahedral geometry at every carbon. I was wondering what will be the predicted delta H of ...
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### Oxidation of naphthalene with KMnO4

What is the product when naphthalene is oxidized by alkaline (or acidic) solutions of $\ce{KMnO4}$? Some possible reactions show up in a google search, but they have no references: Naphthalene to ...
142 views

### Oxide content description

From time to time, I come by to see what people do with my mhchem package. Here, I came across a notation that I did not know yet: $\ce{K2O-nSiO2-xH2O}$ and $\ce{K2O - 3.2SiO2 - 2.7H2O}$ What is this?...
304 views

### What might serve as an initial starting photocatalyst for this large water-splitting solar simulator?

Question: What might serve as an initial starting photocatalyst for this large water-splitting solar simulator? Surely there must have been some planned experiments! The Gizmodo article Insane Light ...
281 views

### What is d-orbital collapse?

When I was perusing the works of Schwarz on atomic structure, I came across the unfamiliar term of d-orbital collapse. He describes it as a variation in energetic sequence from group 1 to 3 elements ...
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### What is the largest coupled cluster calculation that has ever been done (as of March 2019)?

I am doing some research and trying to make sure the numbers I am reporting are accurate. I found that the paper by Sylvetsky et. al. says:[1] We were, however, able to complete a ...
193 views

### Accuracy of quantum chemistry calculations on iodine neglecting relativistic effects

Triiodothyronine is a molecule with three iodine atoms. If we attempted to calculate its properties with ab initio methods like Hartree-Fock or more complicated ab initio methods which included ...
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### Mechanism for an Étard reaction (chromium complex)

In the following reaction, a chromium complex is formed during the Étard reaction: I have the following questions: How is this complex formed? How does its hydrolysis take place? (What's the ...
84 views

### Is there a structured data source containing information on the World Health Organisation's Stability Testing Policies?

Hoping to automate some product testing guidance software, I've been attempting to find a (hopefully live, up-to-date) Database, Web-service, or other structured data source containing the ...
164 views

### Color of methoxy substituted phenyl rings when heated in the presence of acid

Anyone who's familiar with organic synthesis will probably have came across the DMB and PMB protecting groups. When TLC-ing compounds containing these protecting groups using common stains like ...
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### Density Functional Theory with Generalized Gradient Approxmations (GGA) - What Happens if the Electron Density Shows a “Kink” at the Ion Position?

My question may be stupid, so please correct me if you find anything which is obviously erroneous. In the following I will place a question mark (?) besides points/steps I consider doubtful. My ...
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### Do Cyclohexane-1,3-diones Give Positive Haloform Reactions?

Recently a post appeared on ChemSE asking why cyclohexane-1,3-dione (dihydroresorcinol) 1a doesn’t give a positive iodoform test. Unfortunately, the post was subsequently taken down after several ...
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### Mathematical relation between bond angle and fraction of s or p character

In Concise Inorganic Chemistry by J.D.Lee (Adapted by Sudarsan Guha, Fourth Edition), on page 75, under the topic "Effect of Electronegativity - When the surrounding atom is same with different ...
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### What is the mechanism for this reaction?

The closest reaction I can find is Lossen rearrangement but in that hydroxyamic acid is first converted to its derivative but how will that be possible here? Moreover, even if I make an amine in this ...
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### Understanding two-electron integrals in Gaussian 09

I was comparing the two-electron integrals (electron repulsion integrals, ERI) printed by various well-established packages (Gaussian, GAMESS, Molpro etc.) and observed that Gaussian is the oddball in ...
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### Finding the wavelength of maximum absorption of Tartrazine using Fieser-Kuhn

How would you use Fieser-Kuhn rules to calculate the wavelength of maximum absorption for tartrazine? Fieser-Kuhn rules states that: $\lambda_{max}=114+5M+n(48-1.7n)-16.5\ R_{endo} - 10\ R_{exo}$ ...
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### Aza-enolates: why no reaction at N

My understanding is that aza-enolates have an advantage over enamines in enolate-type alkylations because the reaction at N is less likely. As a result, unactivated electrophiles can be used (i.e. ...
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### In a molecular dynamics context, is the methyl rotation in propene a symmetric or asymmetric internal rotor?

In a prior question, I asked about the (a)symmetry of the potential energy surface of the methyl rotation of propene. In that context, the kinetic energy of the nuclear motions is of course assumed ...
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### Which potentials are suitable for molecular dynamics simulation of simple explicit solvents?

Which potentials (force fields) are suitable for adequately simulating (mixtures of) explicit solvents? Interesting rheological properties include viscosity, surface tension, heat capacity.
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### Orbital and state correlation diagram for ring-closure of pentadienyl to a cyclic allyl

This is an exam question. I am to construct the orbital and state correlation diagram for one of the reaction below (disrotation or conratation). Also, I should explain whether the reaction is ...
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### Can we use phosphorous triiodide in Hell-Volhard-Zelinsky reaction?

With the help of HVZ reaction, we can get alpha-chloro or alpha-bromo carboxylic acid. But can we make alpha-iodocarboxylic acid with the help of HVZ reaction? I could not find any reference of HVZ ...
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### Calculation of Atomic weight percentage in AAS

I am currently doing doping studies in a system similar to this ($\ce{A_{x}B_{1-x}}$) and I have to find atomic weight percentage of $\ce{B}$ element using atomic absorption spectroscopy(AAS). I have ...
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### Does liquids that emit light when vibrated exist?

I am looking for a liquid that illuminates when vibrations are added. It does not have to be strictly chemical, it might as well be something else as well. Maybe a crystal in powder form mixed with ...
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### Reaction of SeCl4 with alkene and possible consecutive reaction?

There is a reaction that confused me a bit: According to my research on $\ce{SeCl4}$, it can be used as a dichlorinating agent for alkenes. However, I am totally confused about the mechanism. I've ...
84 views

### Mutually immiscible liquids

How many mutually immiscible liquids can be stored in a glass bottle at S.T.P.? According to PATTLE, R. E. (1950). Systems of Mutually Immiscible Liquid Layers. Nature, 165(4188), 203–204. a ...
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### What is this golden looking substance?

I am currently messing around with gallium compromising aluminum. I am using a titalium lock which is just a brand of aluminum padlock and I put a gallium-indium euctic alloy on the surface of it. It’...
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### Does the alpha effect apply to third row elements?

Alkylperoxy anions are stronger nucleophiles than alkoxides (the so-called alpha effect), but would an alkyldisulfide anion be a better nucleophile than an alkylthiolate anion?
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### Synthesis of Anthracene: Mechanism

Recently, I happened to find a problem that involved the synthesis of anthracene from bromobenzene in the presence of tert-butyl lithium, using THF as the solvent, and at room temperature. I am ...
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### Neutral and positively-charged polyoxometalates - proper name for the class of compounds

Would you still call neutral and positively-charged molecular metal oxides polyoxometalates, or do you know a better/proper way to name this class of compounds (Polyoxometalloids/Polyoxometallic ...
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### What is the difference between Fukui FMO approach and Woodward-Hoffmann rules?

If I understand correctly Frontier MO-theory is based on the perturbation theory of reactivity and the Woodward-Hoffmann rules consider conservation of orbital symmetry. Does FMO use symmetry ...
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### 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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### Can I make Ferrofluid without evaporating Ammonium?

I want to make ferrofluid, which is ferromagnetic particles suspended in a carrier fluid. Three methods I have seen involve using magnetic ink (for MICR codes), cassette tapes, or ferric chloride as ...
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### How to get defect-energy level diagram from PL data

I am reading this article Phys. Chem. Chem. Phys. , 2011, 13, 14902-14905 and seen that the authors have drawn a image of defect level using PL data Can you explain me how this diagram can be drawn ...
For multi-electron atoms for which the Hamiltonian (including the spin-orbit coupling) reads $$H=\sum_i T_i-Z\sum_i V_i+\sum_i V_i^{\text{s.o.}}+\sum_{i>j}V_{ij}$$ The $T_i$ are the kinetic ...