Organic-inorganic hybrid material can be utilized in various fields of material science. These materials can be prepared by reacting of silanol group of silica or glass with organic molecules. For this purpose, a coupling reagent between silica surface and functional organic molecules such as fluorescent or dye organic molecules is required. For this purpose, we developed diisocyanate derivatives like 1,4-phenylenediisocyanate, hexamethylenediisocyanate, etc. Diisocyanate derivatives are highly reactive electrophiles, which react with a variety of nucleophiles including alcohols, amines or silanol group of silica. Therefore, we tried to immobilize diisocyanate derivates such as 1,4-phenylenediisocyanate to silica surface to generate isocyanate functional group-immobilized silica surface. It is quite interesting that only one of isocyanate groups in 1,4-phenylenediisocyanate reacts with silanol group of silica surface due to geometrical constraint. In the final step, remaining isocyanate group on the modified silica surface can be utilized for reacting with fluorescent or dye organic molecules to form functional hybrid materials.