Unanswered Questions

31
votes
0answers
832 views

Is there a general consensus on the causes of the alpha-effect?

There have been various explanations posited for the $\alpha$-effect. The $\alpha$-effect refers to a phenomenon wherein nucleophiles with lone pairs on atoms adjacent (i.e., in the $\alpha$- ...
13
votes
0answers
177 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 ...
10
votes
0answers
98 views

What would follow in the series sigma, pi and delta bonds?

I realise, that this question is a stretch, but I was wondering, how would a bonding orbital be called if it was formed from two $f_{x(x^2−3y^2)}$ or $f_{y(3x^2−y^2)}$ orbitals. Have there been any ...
8
votes
0answers
66 views

How does epoxy stick to stuff?

According to Wikipedia what gives epoxy its holding power is apparently "ionic" interactions between the epoxy and the surface. But I thought that epoxy was overall neutral when cured. How can it ...
8
votes
0answers
72 views

Hosoya Z Index and Correlation with Boiling Point

I have recently read about the Z topological index found by Hosoya. The papers/sources The Z index is the sum of the coefficients of the matching polynomials (no. of ways to choose an independent edge ...
8
votes
0answers
167 views

Finding the number of cyclic isomers algorithmically

Is there an algorithm for finding the number of cyclic isomers a given compound might have? I've found a general algorithm for all isomers: link, but I'm not sure how to apply it for cyclic isomers ...
8
votes
0answers
78 views

When measuring avidity should you use the ligand concentration or the nanoparticle concentration?

Looking at avidity between a ligand-receptor, you're looking at an enhancement of the $K_d$ compared to a lone ligand. Is it more appropriate to compare the $K_d$ using the concentration of the ...
8
votes
0answers
421 views

Deliquescence/efflorescence: How can I convert between salt concentration and RH?

I am looking at two phase diagrams, one has axes of $T$ and $\%\ce{MgClO4}$ in a $\ce{H2O-MgClO4}$ mix, and the other has axes of $T$ and relative humidity. The authors of the second phase diagram say ...
7
votes
0answers
32 views

Propose a chemical formula for the white solid that forms during the initial stages of the reaction of Sn with benzyl chloride

In my inorganic class, we carried out the synthesis of Chlorotribenzyltin, $\ce{SnCl(CH2C6H5)3}$. The synthesis begins with a reflux I'll describe below: In a hood, place 2.0 g (17 mmol) of 325 ...
7
votes
0answers
39 views

What is the relation between surface tension and initial molecular harmonic?

Initial harmonic is measured as Hartree/Bohr^2 ( like IHarmonic=n in Gaussian Software ). As I am from physics background I am used to look at features from their dimension point of view: Actually ...
7
votes
0answers
42 views

Bandgap of a semiconductor for photocatalytic water splitting

I'm reading a review article on photocatalytic water splitting (using semiconductors) and I came across the following: "To achieve photocatalytic water splitting using a single photocatalyst, the ...
7
votes
0answers
143 views

Mechanism of dehydrogenation with Nosylate

What is the mechanism of the attached reaction? How could nosylate do the dehydrogenation? The reaction is from this synthesis (46th IChO preparatory problem 26):
7
votes
0answers
155 views

Is hybridization used in ab-initio valance bond calculation?

Many general chemistry textbooks introduced the concept "hybridization" to construct a symmetry-adapted VB-type wavefunction. In the textbooks, usually the minimal basis is used and without optimizing ...
7
votes
0answers
137 views

Molecular Imaging - Any surprises to be had?

Molecular imaging, using STM and AFM technologies, appear so far to visually prove most of what we already know about chemical structures, such as VSEPR theory. For instance, here are the ideal ...
6
votes
0answers
29 views

Oxo ligand molecular orbital diagram with metal center

With highly oxidizing metal center, we expect that the hydroxide ligand's proton becomes acidic and will be lost to the surrounding media, creating an oxo ligand. The oxo ligand is a $\pi$ basic ...

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