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 $\alpha$- ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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 ...
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):
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 ...
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 ...
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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