THEORETICAL STUDY OF THE MOLECULAR FURAN ... ZEOLITES COMPLEXES

The main interaction between fur an and zeolites leads to the formation of a hydrogen bond between the 0 atom of furan and the OH group of zeolites, giving 1:1 stable molecular complexes. The present work reports a theoretical study about the structural, vibrational, and topologic properties of thecharge distribution of the molecular complexes between furan and a series of Bronsted acid sites of zeolites, modeled as H3Si(OH)AlH3 (B1), (OH)3Si(OH)Al(OH)3 (B10H), and the H3Si(OH)Al(OH)20SiH3 (B2). The studied propcrties wcr·e calculated at a B3L YP level with thestandard 6-31+G(d,p) basis set. Additionally, electron correlation effects for geometric and vibrational properties were evaluated at second-order M01ler-Plesset (MP2) and BL YP for B 1-furan complex,whereas the BL YP technique was employed for the complexes of thiophene with B 1 OH and B2 clusters. Symmetry restriction was considered for structure calculations, being C2v for furan, Cs for zeolite clusters, and Cs linear conformation for the complexes

کلیدواژه ها:

Furan ، Zeolite ، Theoretical calculation