Computing molecular symmetry group for non rigid molecules

In summary, the conversation discusses the Molecular Symmetry group (MS) for non-rigid molecules, which is obtained by selecting feasible operations from the Complete Nuclear Permutation Inversion Group (CNPI). The question is if there is a software or program that can compute the MS group for a large non-rigid molecule with two equilibrium configurations. The response mentions that there are mathematical programs available for dealing with subgroups of large permutation groups.
  • #1
Konte
90
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Hi everybody,

My post today is about Molecular Symmetry group (MS) for non-rigid molecules. I read from this excellent work (Longuet-Higgins), that MS is obtained by selecting only feasible operation from Complete Nuclear Permutation Inversion Group (CNPI).

My question is,
As I have a quite big non-rigid molecule (##C_{28}H_{20}N_2##) and I know its two equilibrium geometric equivalent configurations, so, is there a kind of software or special program that can help me to compute its MS group?

Thank you very much everybody.

Konte.
 
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  • #2
I don't know of any dedicated program for CNPI. However, there are some mathematical programs to deal with subgroups of large permutation groups and the like:
https://www.gap-system.org/
 
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Likes Konte
  • #3
Thanks.
 

1. How is the molecular symmetry group of a non-rigid molecule determined?

The molecular symmetry group of a non-rigid molecule is determined by analyzing its geometry and identifying the symmetry operations that leave the molecule unchanged. This can be done using computational methods such as group theory and quantum chemistry calculations.

2. Can the symmetry group of a non-rigid molecule change with different conformations?

Yes, the symmetry group of a non-rigid molecule can change with different conformations. This is because the symmetry operations that leave the molecule unchanged may differ in different conformations, leading to a different molecular symmetry group.

3. What is the significance of computing the molecular symmetry group for non-rigid molecules?

Computing the molecular symmetry group for non-rigid molecules is important for understanding the physical and chemical properties of these molecules. It can also aid in predicting their spectroscopic behavior and reactivity, which is useful in various fields such as drug design and materials science.

4. Are there any limitations to computing the molecular symmetry group for non-rigid molecules?

Yes, there are some limitations to computing the molecular symmetry group for non-rigid molecules. These include the accuracy of the computational methods used, the complexity of the molecule, and the number of possible conformations that need to be considered.

5. How can the knowledge of the molecular symmetry group of a non-rigid molecule be applied in experiments or practical applications?

The knowledge of the molecular symmetry group of a non-rigid molecule can be applied in experiments or practical applications by providing insights into the molecule's behavior and properties. It can also aid in the design of experiments and the interpretation of results, as well as in developing new materials or drugs with desired properties.

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