Through DFT we calculate the reactivity of TiCl4 or Ti(DMA)4 inorganic precursors towards the selected surfaces and towards EG and GL organic molecules and predict the preferred orientation of these organic molecules when combined with TiCl4 and Ti(DMA)4 in a anatase TiO2, rutile TiO2 and Al2O3 surface. groups from the surface and the growth will be less favourable while for GL the third OH group is available and growth proceeds. This analysis supports experimental data on Ti(DMA)4-EG and Ti(DMA)4-GL film growth and clarifies why for the Ti(DMA)4-EG process, the growth stops after 5-10 cycles while for the Ti(DMA)4-GL process, the growth proceeds. Temperature is a very important factor for the successful deposition of MLD films. It significantly affects the chemistry between the MLD precursors and especially the behaviour of the organic molecules in the hybrid films. Therefore, we consider this aspect very interesting and worthy of investigating in future work.