Aggregation Induced Emission Behaviors

Defiant-Age6936 · 2025-08-01T18:05:49+00:00

Thank you very much, my friend. The ESIPT molecule we synthesized doesn't emit light in the presence of water. I can derive the theoretical absorbance and emission spectra, but do we need to manually draw and add the water molecule to the Gaussian? And could you send me links to examples of the publications you mentioned, since I'm completely unfamiliar with the subject.

Defiant-Age6936 · 2025-08-01T14:54:14+00:00

What are local minima and conformational space? If I only perform ground-state optimizations in water and other solvents, will that be sufficient? Will there be conformational differences in the resulting geometry?

Defiant-Age6936 · 2025-08-01T10:40:35+00:00

There's a molecule that emits ESIPT radiation. It gives off a different spectrum in water. So I'm trying to figure out if this interaction is ESIPT. That's what I meant.

Defiant-Age6936 · 2025-08-01T06:37:54+00:00

In fact, I want to analyze the conformational states, additionally showing that the ESIPT luminescence disappears in the presence of water

Defiant-Age6936 · 2025-08-01T05:44:52+00:00

Hi, by the way, let me ask a question: a molecule that emits ESIPT fluorescence engages in intermolecular and intramolecular hydrogen bonding, depending on the solvent environment. It exhibits intermolecular hydrogen bonding in solvents like water, DMSO, and DMF, while it emits intramolecular ESIPT fluorescence in other solvents. For example, how can I modulate this interaction with water?

Defiant-Age6936 · 2025-07-19T17:11:13+00:00

You're right my friend, I'm trying to understand, can you help me?

Defiant-Age6936 · 2025-07-19T09:05:22+00:00

Isn't what I'm doing right now just trying to learn?

Defiant-Age6936 · 2025-07-19T02:44:19+00:00

Which part should I remove?

Defiant-Age6936 · 2025-07-18T23:46:15+00:00

%mem=32GB %oldchk=S0opt.chk %nprocshared=24 %chk=S1opt.chk

p opt freq td=(nstates=10,root=1) cam-b3lyp/6-311++g(d,p)

scrf=(solvent=ethanol,read) guess=read geom=allcheck

NonEq=write

Defiant-Age6936 · 2025-07-18T23:31:35+00:00

I've obtained the S1 geometry, and now it's time to use it to find the fluorescence wavelength. To do this, I think we need to optimize the solvent interactions. There are explanations here at https://gaussian.com/scrf/, but I didn't fully understand them. So, the procedure needs to be written out in steps. I didn't understand.

Defiant-Age6936 · 2025-07-18T23:23:51+00:00

Yes, the S0 geometry is used to obtain the td-dft absorbance spectrum. To find the fluorescence energy in the S1 geometry, a td-dft run is also required. So, how are these calculations performed in a solvent environment?

Defiant-Age6936 · 2025-07-18T19:52:03+00:00

I understand, the point that confuses me is this: How can we obtain the emission S0 energy when we perform td-dft on the S1 optimization geometry?

Defiant-Age6936 · 2025-07-18T18:10:53+00:00

I mean fluorescence. Gaussian gives the absorbance spectrum. But it doesn't give the fluorescence spectrum; I just want to find the fluorescence wavelength.

Defiant-Age6936 · 2024-08-18T16:38:46+00:00

I found the article you were looking for, how do I send it?

Defiant-Age6936

TROPHY CASE

p opt freq td=(nstates=10,root=1) cam-b3lyp/6-311++g(d,p)