Hi everyone, I wanna check the intermolecular interactions between an ion (ex. Ca 2+) and an organic molecule (ex. chitosan). I did the same project before to check the electrical potential changes by changing the distance between two atoms by Gaussian. Now I wanna do the same project on ions and organic molecules.
Zhu Zile
Hello Arman,
I think you may need to check the electrostatic potential (ESP) or the local electron attachment energy (LEAE) changes of the ion, before and after the coordination, using a wavefunction analyzing function or software (e.g. Multiwfn 3.8).
Moreover, do you need to study a single coordination bond? If you do, analyzing relaxed force constants may be helpful.
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