Unanswered Questions
7,660 questions with no upvoted or accepted answers
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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 ...
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23
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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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21
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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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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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19
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Some materials emit more photoelectrons than others - why?
Again, I'm a physicist turning to chemists (so bear with me). So I've been measuring some materials by changing the wavelength of the incident light on the material and I have a detecting tip like in ...
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19
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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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16
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Does CN4 with the following structure exist?
I am a mathematician, not a chemist, so my questions are rather combinatorial. I am intrigued by the possibility of the following binary compound:
$$\ce{\overset{-}{N}=\overset{+}{N}=C=\overset{+}{N}=\...
15
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Tetrahedrane Properties and Analogs
I took a look into some tetrahedrane ($\ce{C4H4}$) 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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15
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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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14
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What happens when para-water ice is suddenly melted?
Background (hydrogen)
In the case of recently liquified hydrogen (which is quite cold of course) it must be re-equilibrated before loading on to a rocket as fuel to avoid a sudden exothermic ...
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13
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MNDO integrals in the global coordinate system
In MNDO and its descendants (Sewart's PMx models, Austin's AM1, MNDO/d, etc.), the nonvanishing two-center two-electron "coulomb integrals" are evaluated via a classical multipole expansion in a local ...
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13
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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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13
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Can pi backdonation occur on non-metal centers?
The common example of back-donation is the interaction of a CO molecule with a metal center (d-orbitals) on a surface.
Can a similar mechanism occur between CO and a non-metal center, like oxygen on ...
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13
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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 ...
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13
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Rotation around CC bond in 1,2-dioxetane: transition states and local minimum structures
TLDR:
What: Potential energy surface associated with rotation around CC bond in the ring-opened version of 1,2-dioxetane.
How: State average(4)-CASSCF(12,10)/VTZP constrained geometry optimizations ...
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