Unanswered Questions

25
votes
0answers
323 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 $\ce{NaHSO3}$...
24
votes
0answers
435 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 ...
21
votes
0answers
295 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
362 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 ...
18
votes
0answers
231 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 ...
16
votes
1answer
119 views

Alkane deprotonation by organolithiums

Butyllithium isomers are all stored in alkane solvents. Theoretically, equilibrium should (given enough time) lead to formation of mostly n-hexyllithium in the case of n-BuLi stored in (mostly) n-...
15
votes
0answers
103 views

What is Q-carbon?

Glowing press releases and news articles in 2015 proclaimed a new allotrope of crystalline carbon. However, even the journal article is light on chemical detail (e.g. no structural formula) and I have ...
15
votes
0answers
247 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 ...
14
votes
0answers
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 ...
14
votes
0answers
119 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 "...
13
votes
1answer
2k 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 ...
11
votes
0answers
153 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 ...
10
votes
0answers
81 views

Similarities and Differences between Resonance and MCSCF treatments

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. ...
10
votes
0answers
100 views

How were old style stereographic structures produced?

Old papers on chemical structures often contained "3D" renderings of the molecule by using 2 2D images and requiring the reader to go cross-eyed to get the 3D image. A good example I recently found ...
10
votes
0answers
87 views

Disregarding negative externalities and other barriers, what are some fuels that have a higher power density than gasoline?

Gasoline’s power throughput per kg is $12\,200\:\mathrm{Wh/kg}$ (Wikipedia.org). Are there any other fuels that have a higher power output that are not considered viable solutions as they are ...

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