Table 2. Total Electronic Charge Difference (ΔQ) of Fragrances upon Adsorption onto Y-Type Zeolites (ZY) with Various Extra-Framework Cationsa.
Lol |
Lim |
|||||
---|---|---|---|---|---|---|
ZY | NaY | CaY | LaY | NaY | CaY | LaY |
ΔQ | 0.5670 | 0.6780 | 0.7350 | 0.0268 | 0.0824 | 0.1590 |
Detailed data on the Bader charge of the atoms in linalool and limonene molecules are presented in Tables S5 and S6.