Charge sensitivity analysis of the interaction of pyrrole with basic FAU-type zeolites using the electronegativity equalization method

Can the electronegativity equalization method predict spectroscopic properties?

“…a complete set of second order derivatives of the electronic energy towards AIM charges and nuclear coordinates) [41,29,30,42]. This would imply a reasonable reproduction of dipole derivatives with EEM, which we do not observe.…”

The framework basicity of zeolites

“…The interaction between the O 4 and the H atom of the N-H group leads to N-H bond polarization, which can be expressed by the difference in charge between N and H, and calculated in the EEM framework. 51 This is given in Table 6. The more basic the O 4 , the more it attracts the H atom and the stronger the N-H bond polarization.…”

Basic properties of potassium oxide supported on zeolite y studied by pyrrole-tpd and catalytic conversion of methylbutynol

“…It was likely that the oxide of potassium occluded in the zeolite cavities, rendering them smaller and less accessible for pyrrole molecules. 13,14 By comparing the TPD profiles of the K/NaY samples with that of NaY, an additional shoulder was observed at around 150 °C suggesting that loading the zeolite with potassium generated additional adsorption sites. According to Doskocil et al and Lavalley, potassium can generate species such as K 2 O which act as the strong base and can generate pyrrolate anion (C 4 H 4 N -).…”

“…Moreover, in the event that some potassium cations exchanged with the Na cations, the basicity can be enhanced according to the difference in cationic size. 7,13,14 Because the peak positions in all samples were not clearly resolved, deconvolutions of the TPD profiles were generated ( Figure 1). There were three peaks for NaY and four peaks for the K/NaY samples.…”