Unanswered Questions
6,930 questions with no upvoted or accepted answers
31
votes
0answers
483 views
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-...
29
votes
2answers
879 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 ...
27
votes
1answer
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 ...
22
votes
0answers
873 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 ...
20
votes
0answers
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 ...
17
votes
0answers
304 views
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 ...
16
votes
1answer
5k views
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 ...
15
votes
0answers
2k views
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 ...
14
votes
0answers
173 views
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 ...
14
votes
1answer
229 views
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:
$$\ce{\overset{-}{N}=\overset{+}{N}=C=\overset{+}{N}=\...
13
votes
0answers
161 views
What happens when para-water ice is suddenly melted?
Background (hydrogen)
In the case of recently liquified hydrogen (which is quite cold of course) it must be re-equilibrated before loading on to a rocket as fuel to avoid a sudden exothermic ...
13
votes
0answers
223 views
Some materials emit more photoelectrons than others - why?
Again, I'm a physicist turning to chemists (so bear with me). So I've been measuring some materials by changing the wavelength of the incident light on the material and I have a detecting tip like in ...
12
votes
0answers
172 views
MNDO integrals in the global coordinate system
In MNDO and its descendants (Sewart's PMx models, Austin's AM1, MNDO/d, etc.), the nonvanishing two-center two-electron "coulomb integrals" are evaluated via a classical multipole expansion in a local ...
12
votes
0answers
155 views
Can pi backdonation occur on non-metal centers?
The common example of back-donation is the interaction of a CO molecule with a metal center (d-orbitals) on a surface.
Can a similar mechanism occur between CO and a non-metal center, like oxygen on ...
12
votes
0answers
169 views
Calculating Triplet-Triplet Spin-Orbit Coupling
According to the Q-Chem manual [1], the singlet-triplet spin-orbit couplings between a singlet excited state $I$ and a triplet excited state state $J$ is:
$$\langle\Phi_\text{singlet}^I|\hat{\mathrm H}...
pH13 - Yet another Philipp
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