I have functionalized a material with an organic compound and performed different analyses such as TGA, XPS, elemental analysis (by EDS and varioMICRO) but I have a difficulty to determine the general formula. Is there any equation?
Reconcile elemental analysis for all methods. Determine the mass average. Write a formula, such as water or hydrogen peroxide. You have determined 12% hydrogen and 88% oxygen. Write the unknown formula HxOy. Find the ratio x: y and, resulting in an integer ratio
12/1: 88/16 = 12: 5.5 = 2: 1. Hence, you have identified water, not hydrogen peroxide.
Due to the material is not a molecule, so we cannot determine exactly its molecular formula. However, an organic functional group can be incorporated on the surface of the material. In this case, the kinds of typical organic functional groups can be identified using an FTIR spectrophotometer instead of molecular formula generally.
For better understanding and optimization of the final structure including general formula, you may use DFT modeling of the covalent/non covalent functionalization occurred on the surface of your material. This method require that you know a model formula of your neat material before functionalization.