Dear sir/ madam
I am studying about filtration of pesticides.
how can I study the adsorption pesticides to the filtering medium using DFT in Gaussian 09.
I have already tired using homo lumu levels to predict chemisorption. I was not successful.
HOMO LUMO levels are not quite useful for your purpose. It seems that you are currently studying chemisorption, what you should focus on should be reactivity and regioselectivity, I suggest you pay attention to papers related to conceptual density functional, which has been heavily employed for study this kind of problem. For example, in the framework of CDFT, softness is closely related to reactivity, while Fukui function and dual descriptor are often used to predict favourable reactive sites. See Chem. Rev. 2003, 103, 1793-1873, Chem. Rev. 2011, 111, PR43 and Acta Phys. -Chim. Sin., 2009, 25(3), 590 for review. My code Multiwfn (http://sobereva.com/multiwfn) can very easily calculate almost all quantities defined in the CDFT framework based on .wfn file outputted by Gaussian, see 3.100.16 for introduction and Section 4.100.16 for example.
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Physical Phenomena
- Luminescence
- Fluorescence