Dear Friends:
What is the best software for analyzing weak interactions on coordination compounds supramolecular to be involved in an article. Please give us some details.
Best,
Adnan M. Qadir
Dear Adnan, this is a very interesting technical question. Please have a look at the following potentially useful articles which might help ypu in your analysis:
HBAT: a complete package for analysing strong and weak hydrogen bonds in macromolecular crystal structures
Article HBAT: A complete package for analysing strong and weak hydro...
NCIPLOT: a program for plotting non-covalent interaction regions
Article NCIPLOT: A program for plotting noncovalent interaction regions
Introducing DDEC6 atomic population analysis: part 3. Comprehensive method to compute bond orders
Article Introducing DDEC6 atomic population analysis: Part 3. Compre...
Unfortunately only the last article is freely available as public full text on RG. I hope this helps.
I believe you want to analyze the weak interactions as well as prepare publishing images and tables. There are many tools like Mercury (CCDC), Olex2, and many others. Mercury is free to use and provides sufficient information that a coordination chemist may need. There are many other paid tools like crystalmaker, diamond etc. It just depend what exactly you are looking for.
HBAT: a complete package for analysing strong and weak hydrogen bonds in macromolecular crystal structures
Article HBAT: A complete package for analysing strong and weak hydro...
I haven't checked those the other colleagues have recommended, but I also could mentino MultiWFN, which is a free software with some range of use, not so difficult to grasp, but It would be useful for small molecules or discrete clusters of molecules. If your species are bigger than that, then it I don't think is such a good option
Dear Adnan Qadir
You can use mercury or olex software for analyzing weak interactions in the coordination compounds. Also these are helpful for generating supramolecular architectures. You can download mercury software from CCDC free of cost.
Best Wishes,
Pretam
in the Mercury you can check bond types or distances or etc. by the distance, you may get a conclusion about weak interactions
Dear Doctor
Go To
IGMPlot: A program to identify, characterize, and quantify molecular interactions
C. Lefebvre, J. Klein, H. Khartabil, J.-C. Boisson, E. Hénon
Computational Chemistry, Volume44, Issue20
July 30, 2023
Pages 1750-1766
https://doi.org/10.1002/jcc.27123
[Abstract
We describe the development and features of a program called IGMPlot, which is based on the independent gradient model (IGM) and its local descriptor 𝛿𝑔. The IGM approach analyzes the gradient of the electron density (ED) in a molecular system to identify regions of space where chemical interactions take place. IGMPlot is intended for use by both experimental scientists and theoretical chemists. It is standalone software written in C++, with versions available for multiple platforms. Some key features are: probing and quantifying interactions between two given molecular fragments, determining bond strength (IBSI), estimating the atomic contributions to an intermolecular interaction and preparing data to build 2D and 3D representations of interaction regions. The software has been updated to include new features: critical point analysis of the ED, assessing ED asymmetry of a given bond (PDA) and a new descriptor called 𝑞𝑔 designed to enhance the IGM-𝛿𝑔 analysis. The program can be found at: http://igmplot.univ-reims.fr.]
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