Abstract :
A computational study of the electronic structure and stability of complexes formed between Zeolite Y and boric acid was carried out at the HF and B3LYP levels using 6-31G* basis set. Five structures located as local minimum in PES of complex (structures d, e, f, g, and h). The most stable structure is formed due to hydrogen bonding between two hydroxyl of boric acid and both oxygen of AlO2 in Zeolite (structure e).
