A theoretical study of the structural, vibrational, and topological properties of charge distribution of the molecular complexes between furan and zeolites

The main interaction between furan and zeolites leads to formation of a hydrogen bond between the O atom of furan and the OH groups of zeolites. The present work reports a theoretical study about the structural, vibrational, and topologic properties of charge distribution of the molecular complexes between furan and the series of acids sites of zeolites. The calculated structural parameters are the highest occupied molecular orbital energy (EHOMO), the lowest unoccupied molecular orbital energy (ELUMO), energy gap (
E), hardness (), softness (S), absolute electronegativity (), electrophilicity index (!), and the fractions of electrons transferred (
N) from zeolites molecules to furan. We show that the H atom of the bridged OH group of zeolite clusters attacks the O atom of furan.