As part of my research I do need the 3D structure (preferebly the CIF or things like that) of Chitosan polymer that represents the bond lengths, angles and torsions. I am wondering if someone can help me?
Is there any one who has the experience of working with DFT calculations of chitosan?
Dear Mohammad,
Since you did not comment on my answer, I got the impression that you do not have the required software to generate Chitosan input. Therefore, I have generated for you two input files: as chitosan.GJF and Chitosan for ArgusLab program (see attached files).
Hoping this will be helpful,
Rafik
Mr. Taghartapeh,
The cystallographic structure (CIF) or what you think other under 'like that'?
On the other hand, you need someone with experience of quantum chemistry, generally, and there is no matter what you shall compute as molecular object...
Dear Ms Ivanova,
In fact I need the CIF of chitosan as an adsorbent and I want to react another molecule with it using DFT calculations and GAMASS/Gaussian codes. and any other files like BOD, CIF, Xmol and things that I can convert to (input file of the mentioned codes) can be suitable for me.
Dear Mohammad,
Please access the following link:
https://en.wikipedia.org/wiki/Chitosan
On the right side of the page, there is a chemical structure of chitosan, click on SMILES to get the code of the structure. Once you have the code you can view the structure using Chem3D Pro and then save the structure with the available formats in the program such as Gaussian, Games, Tinker and etc.
Hoping this will be helpful,
Rafik
Hi Mohammad,
You can try to search it on the PDB database, I think that you can find something structure of chitosan:
http://www.rcsb.org/pdb/home/home.do
Dear Sciortino,
I have looked these site. however, your kind answer is appreciated my friend.
Dear Mohammad,
Since you did not comment on my answer, I got the impression that you do not have the required software to generate Chitosan input. Therefore, I have generated for you two input files: as chitosan.GJF and Chitosan for ArgusLab program (see attached files).
Hoping this will be helpful,
Rafik
Dear Rafik,
Yesterday, I have tried more times to download and instal chemoffice program but it did not worked properly and as you undrestood, yes I was not successful in this case, however many thanks for your kind followup and files as well.
see this link
http://www.sciencedirect.com/science/article/pii/S1877705815011364
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