Dear all, theoretical chemistry now a day has been found to be very promising in giving us ideas about reaction mechanism involved in a certain reaction. I want to know is it possible to know about how much energy can possibly activate a compound by theoretical calculation..Is it the HOMO-LUMO energy gap calculation..
Yes, you can use Materials Studio to estimate activation energies of reactions.
Thank you very much for your valuable advice..So you mean that HOMO-LUMO gap will give me the idea isn't it..One more thing sir, I am using Gaussian 03 software..how can I use single crystal data (CIF file) as an input file..it will be easy for me to do my calculation..Is it possible..!!
Hi !
Yes ! it is possible to predict the activation of a compound by solar energy using computational tools. In general the material absorbs a particular wavelength of sun radiation and ejects its electrons to the unoccupied level
Now your task is to determine which wave length of solar energy is being absorbed ?
1) the homo-lumo gap primarily determines the adsorption range of solar energy
2) for example a particular material has a homo-lumo gap around 2.5 eV
3) sun white light has visible spectrum from 380 to 750 nm
4) now convert your homo-lumo gap from eV to nm, it is around 620 nm
5) so ur material may be respond to red wave length of sunlight
6) how ever it gives the basic Idea, but u hv to do TD-DFT calculations to conform this.
7) In addition to this, u hv to concentrate on some other parameters such as Oscillator strength, transitions between the energy levels, Donor and acceptor energy levels.
I hope u understood my idea
Sure that this prediction is possible. You can calculate the Homo-Lumo gap with a lot of QM programs like Gaussian, Orca, Gamess....(Use the cclib python library is a useful way to extract data from the QM program outputs http://cclib.sourceforge.net/wiki/index.php/Main_Page).
In fact, and active research line is the Charge and energy transfer in DNA and proteins ( some groups work on it : Voytiuk, Curutchet...) that try to measure the effect of the solar radiation and so on.
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