Questions tagged [physical-organic-chemistry]
For questions about how organic molecules and reactions are investigated using physical experiments.
83
questions
-4
votes
0
answers
27
views
off-resonance Raman and normal Raman spectra [closed]
What is the difference between the off-resonance Raman and normal Raman spectra in gaussian? How to calculate the off-resonance Raman spectra in gaussian?
- 1
1
vote
1
answer
53
views
Precessional frequency in H-NMR
Suppose we have a hydrogen nucleus. Now, let's apply an external magnetic field $B$. As the magnetic field is applied, the hydrogen nucleus undergoes precessional motion about its own axis with ...
- 299
1
vote
1
answer
71
views
Experimental determination of ring strain energy
For my thesis I am looking to expand a part of it to include experimental means of calculating ring strain, thus far I have calorimetry covering heats of combustion and hydrogenation as well as ...
- 19
0
votes
1
answer
53
views
Calculating the Barrier Between Rotamers
There are two stable conformations of a medium-sized organic molecule roughly 5 kcal/mol apart in ground state energies. One is probably the global minimum conformer identified through a conformer ...
2
votes
0
answers
41
views
What is this gel byproduct of acetylsalicylic acid recrystallization?
I did a very simple acetylsalicylic acid synthesis from salicylic acid and acetic anhydride (with phosphoric acid as a catalyst). After rinsing, filtering and drying the product I dissolved it in ...
- 31
3
votes
1
answer
142
views
Electrolysis of benzyl alcohol in methanol
I am conducting following electrochemical experiment on Au wires in organic medium:
I suppose the anodic reaction goes through a benzaldehyde intermediate:
The cathodic reaction is hydrogen ...
- 415
1
vote
0
answers
124
views
Cation/Anion UV-Vis absorption
I want to understand how the ground state absorption of a molecule shifts if an electron is added or removed. I found these two publications 1 and 2 that observe shifts, but both times a redshift, be ...
- 141
0
votes
0
answers
50
views
Energy Decomposition Analysis for SN2 involving ambident nucleophiles and an alkali metal counterion
I am wanting to perform an EDA on transition state structure of the nucleophilic attack of an ambident nucleophile (2 atoms that could be used in nucleophilic attack on the same molecule) on a benzyl ...
1
vote
0
answers
54
views
How can we prevent retrogradation of starch?
Are there any additives which can prevent retrogradation of starch? I have prepared 13% of starch solution along with 2% of NaCl. The results were bit better. The synthesized gel was flowable with ...
- 19
2
votes
1
answer
226
views
Band structure of solids in general
As my last question (Semiconductors and their electronic bands) was badly structured, I decided to elaborate my questions a bit.
As I now know, every solid/liquid forms a band structure, so all ...
- 415
2
votes
0
answers
201
views
Why is cyclohexane more polarizable than benzene?
Looking at figure 4.2 here, we can see experimentaly that cyclohexane is more polarizable than benzene.
Why is this the case?
Intuitively, I would think that because the orbitals in benzene are more ...
- 31
0
votes
1
answer
102
views
Can species with diffrent number of electrons be isoelectronic?
According to IUPAC gold book-
Does this meam that 2 species with diffrent electron number, but same valence electrons, be considered isoelectronic
Say a molecule XY and ZY where X and Z belong to the ...
4
votes
1
answer
168
views
What is the probability the bonds broken with sunlight reforming back?
The maximum wavelength $\lambda$ capable of breaking a chemical bond can be estimated as $\lambda = hc/E.$
UV-A $(\pu{380 nm})$ can break bonds with the energy up to $\pu{315 kJ mol^-1},$ UV-B $(\pu{...
- 375
-1
votes
1
answer
68
views
Reaction Order from Percent Yield?
Referencing this paper, I am trying to approximate the order of reaction for cyclohexane (4a). Trials 1-3 provide the relevant information of mmol changes and corresponding percent yield but I'm ...
-3
votes
1
answer
238
views
If Qc> Kc how can forward reaction can take place
If Qc>Kc then there will be a net backward reaction but still forward reaction will take place. My problem is if Qc>Kc forward reaction will become non spontaneous right. So how can that happen, ...
- 13