CCL: prediction of fluorescence?
- From: "Victor M Rosas-Garcia"
<rosas.victor||gmail.com>
- Subject: CCL: prediction of fluorescence?
- Date: Mon, 30 Apr 2012 17:43:56 -0400
Sent to CCL by: "Victor M Rosas-Garcia" [rosas.victor/./gmail.com]
Hello everybody,
I was recently approached by a colleague, asking me if I could predict
fluorescent behavior of a molecule. I understand that TD-DFT can be used for
calculating excited states and things like UV-vis spectra, after a cursory
review of the literature I have found some papers dealing with calculation of
excited states of fluorescent molecules, but as far as predicting if a molecule
will *actually* fluoresce, I don't know how to calculate this, or even if it is
possible.
The species of interest are around 300 amu, so probably I will not be able to do
some super-duper cc-pV5Z calculations or the like.
Any pointers?
Victor