The chemical descriptors: (µ), (η), and (ω) are shown in Table 2 and 4
respectively. When the CO2, H2,
N2 and CH4 are adsorbed on
[La-MPBCP]+3, the values of η increase from 0.67
eV to 1.09, 0.88, 1.01 and 0.99 eV, respectively.. These results
indicate that the interaction of gas molecule with
[La-MPBCP]+3 the chemical stabilities of system
are maintained. The difference of
electrophilicity (ω) values in the system
gas-[La-MPBCP]+3 are 76.29-CO2, 100.78-H2,
85.10-N2 and 86.15-CH4 eV.. The difference between electrophilicity
values indicates the strong interactions between the donor (gas) and the
acceptor (lanthanum).