INVESTIGATION OF VIBRATIONAL BETWEEN PYRIDINE AND ZEOLITES

SUMMARY: The main interaction between pyridine and zeolites leads to the formation of a hydrogen bond between the N atom of pyridine and the OH group of zeolites, giving 1:1 stable molecularcomplexes. The present work reports a theoretical study about the structural, vibrational, and topologicproperties ofthe charge distribution of the molecular complexes between pyridine and a series ofBronsted acid sites of zeolites, modeled as H3 Si(OH)AlH3 (B1), (OH)3Si(OH)Al(OH)3 (B10H), and theH3Si(OH)Al(OH)20SiH3 (B2). The studied propcrties wcr·e calculated at a B3L YP level with the standard6-31 +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-thiophene 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 pyridine, Cs for zeolite clusters, and Cs linear conformation for the complexes

Keywords:

Pyridine , Zeolite , Theoretical calculation , Vibrational