Matlab Program for Analyzing Five-Membered Ring Systems
Author Information
Author(s): Hendrickx Pieter MS, Martins José C
Primary Institution: Ghent University
Hypothesis
Can a user-friendly Matlab program improve the analysis of five-membered ring conformations based on scalar coupling constants?
Conclusion
A user-friendly Matlab interface has been developed and tested, improving accessibility for conformational calculations in the chemical community.
Supporting Evidence
- The program allows users to define coupling constants and electronegativity parameters interactively.
- It generates high-quality graphical output to facilitate interpretation of results.
- The program is open-source and can be adapted to specific needs.
Takeaway
The study created a simple program that helps scientists understand the shapes of certain chemical rings better, making it easier to do complex calculations.
Methodology
The program uses a graphical user interface to facilitate the setup, execution, and analysis of pseudorotation calculations for five-membered ring systems.
Limitations
The program's performance was only tested on a limited set of compounds.
Digital Object Identifier (DOI)
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