Unanswered Questions
5,237 questions with no upvoted or accepted answers
41
votes
0answers
741 views
How can I update a map/mesh and coordinates in a PyMol session file?
I have a PyMol session file I was using to create my figures. It contains a protein and ligand broken into several groups of atoms with a fair bit of overlap. There are also a few meshes built from ...
19
votes
0answers
153 views
Synthesis Golf X: TAK-457
I shall try to revive this!
A full FAQ post has been written on chemistry.meta.SE, explaining the premise of synthesis golf and the 'rules'. Please take a look at this before answering (if you haven't ...
19
votes
2answers
230 views
Why don't alkynes undergo preferential anti bromination to the degree that alkenes do?
Alkenes, for the most part (unless there is a phenyl group or highly ionising solvent) undergo almost exclusively anti addition of bromine. However, under similar conditions alkynes, although undergo ...
19
votes
1answer
327 views
Why are lithides not known?
In the last few decades, many alkalides - anions of alkali metals - have been synthesised. The most famous is undoubtedly that of sodium: $\ce{[Na(\text{2.2.2-cryptand})]+Na-}$, but the alkalides $\ce{...
17
votes
0answers
181 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-meshed ...
15
votes
0answers
208 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 ...
14
votes
0answers
349 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 ...
14
votes
0answers
108 views
Is there a consensus on whether amber can seal in air bubbles for millions of years?
I read about deriving the oxygen content in the atmosphere in the Cretaceous by analyzing the air trapped in bubbles in amber from that period, but I have also found papers disputing the study's ...
14
votes
0answers
1k 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 ...
13
votes
0answers
6k 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 ...
13
votes
0answers
671 views
Neighbouring group participation with and without retention of configuration in nucleophilic substitution of 2,6-dichloro-9-thiabicyclo[3.3.1]nonane
Treatment of the dichloride A under the conditions indicated gives B with retention of configuration, while treatment of dichloride C gives D with inversion of configuration.
I am having ...
13
votes
1answer
755 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 ...
13
votes
1answer
896 views
Why is the endo product the major product in a Diels-Alder reaction?
I understand that the endo product is, at least in all cases in my textbook, the major product in a Diels-Alder reaction. However, I don't understand why this is the case.
The explanation in my ...
13
votes
1answer
117 views
Mechanism of a Gold catalyzed organometallic reaction: Confusion regarding the last step
I needed to draw the reaction mechanism for this reaction:
So, after consulting some literature I drew this mechanism:
But, I am not sure about the last step. Does the $\ce{H+}$ just substitute the $...
13
votes
1answer
314 views
How to treat pressure in computational chemistry?
I have a reaction where a gas at high pressure and a solution with all kinds of species is involved. How do I take pressure correctly into account to get reasonable values for $G$?
Do I calculate ...
