2k 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 $\alpha$- ...
418 views

Why does hyperconjugation help for ring cleavage?

The question was to rationalize it the ring cleavage happens concerted or non-concerted. The papers "The Mechanism of the Thermal Decomposition of 1-Pyrazolines and Its Relationship to ...
269 views

Stereoselctivity of dihydroxylation using Osmium Tetroxide

Dihydroxylation responds to steric effects and proceeds at less hindered positions. What will be the major product in the following reaction if the reagent used is $\ce{OsO4}$ followed by ...
290 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 ...
289 views

Is it possible for a group to substitute itself?

When I first learned about substitution reactions, I started wondering something that I never ended up figuring out: Suppose you have a strong nucleophile which is also a good leaving group, such as ...
184 views

How does the silver nucleate on glass in Tollen's reagent mirroring?

I'm trying to figure out how exactly does the silver 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 on ...
243 views

Relativistic effect: d-electrons in metallorganic complexes

With higher period the d-electrons of the metal are less strong bonded and therefore oxidative addition is easier for $\ce{Ir(I)}$ than for $\ce{Rh(I)}$ and much easier than for $\ce{Co(I)}$. For ...
248 views

Is hybridization used in ab initio valence 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 ...
116 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 ...
1k views

Natural Bond Orbital (NBO) analyses: Physical significance/interpretation of E(2) 'stabilization energy'?

PREFACE: I am no expert on this topic. My questions at the bottom may be off base. I have some experience with symmetry-adapted perturbation theory (SAPT) when it comes to analyzing intermolecular ...
1k views

Why can't Pd/C and H2 reduce both the alkene and carbonyl portions of α,β-unsaturated carbonyls?

Why is it that the major product of the reduction of chalcones the ketone and not the monoalcohol? In other words, Why isn't the major product a benzyl alcohol? From what I understand, catalytic ...
132 views

Are graphite and boron nitride aromatic

Are graphite and boron nitride aromatic? Graphite has a planar network of $6$-membered rings with each carbon connected to three other carbons. Since the valency of carbon is not satisfied, there ...
122 views

Equivalent of Szabo and Ostlund book for DFT

Szabo and Ostlund book Modern quantum chemistry [1] is extremely useful to understand Hartree-Fock and post-Hartree-Fock methods. Not only it explains the theory behind such methods, but it is also ...
Recently, there has been a question by Voldemort concerning different resonance structures of $\ce{NCO-}$, requesting an explanation why one resonance structure would be more preferred than another. ...