During MOF synthesis, pre-calculation of organic linkers with metals selection should be done In the ab initio method (or any other software) to get the exact product, is that a necessary condition, or can we follow previously reported procedures with different probabilities?
In the synthesis of Metal-Organic Frameworks (MOFs), the choice of organic linkers and metal nodes is a critical factor in determining the structure and properties of the resulting MOF. Whether pre-calculation of the organic linkers and metal nodes is necessary depends on the specific goals of your research and the level of control and predictability you seek in designing a new MOF.
Some of the textbook considerations are: rational design, computational methods, experimental validation as well as known procedures (or reported procedures you previously mentioned).
Here is my take on this. Whether pre-calculation is a necessary condition depends on the specific goals and constraints of your research. If you are
working on a known MOF system or making minor modifications, you can rely on previously reported procedures. If you are aiming for rational design or exploring new MOF compositions, pre-calculation using computational methods can guide your choices and enhance the likelihood of success. However, experimental validation remains crucial in MOF synthesis.
I hope you find this helpful;
Goodluck!
In the synthesis of Metal-Organic Frameworks (MOFs), pre-calculation of organic linkers with metal selection using ab initio methods or other computational techniques can provide valuable insights into the potential structure and properties of the MOF. However, whether it's a necessary condition depends on several factors:
1. **Novelty of the MOF:**
- If you are working on a novel MOF where the exact structure is not known or predicted from previous reports, computational pre-calculation becomes more crucial. This is particularly important for designing MOFs with specific functionalities or tailored properties.
2. **Database of Known MOFs:**
- If there are well-established MOFs with similar or identical linkers and metal nodes in the literature, you may rely on previously reported procedures without necessarily performing ab initio calculations. This is especially true if your goal is to replicate known MOFs rather than design entirely new ones.
3. **Computational Resources:**
- The decision to perform ab initio calculations depends on the computational resources available and the complexity of the MOF system. Some MOF systems may be adequately described using simpler methods, while others may require more sophisticated calculations.
4. **Specific Properties:**
- If your goal is to optimize certain properties of the MOF, such as adsorption capacity or catalytic activity, ab initio calculations can help guide the selection of metal nodes and organic linkers to achieve the desired performance.
5. **Experimental Validation:**
- Ultimately, experimental validation is crucial. While computational predictions can guide synthesis, the real-world synthesis may involve unexpected factors, and experimental validation is necessary to confirm the actual structure and properties of the MOF.
Pre-calculation using computational methods can be highly beneficial, especially for designing novel MOFs with specific properties. However, for replicating known MOFs or following established procedures, it may not be strictly necessary, and literature-reported procedures can be a good starting point. The choice depends on the goals of your research and the specific characteristics of the MOF you are working with.
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