enthalpic contributions of the single, double and triple bonds interacting with the Na2 ion are ~-36 and ~-49 kJ·mol-1, respectively, and that the difference between interaction enthalpies for C3Hx and C2Hx hydrocarbons is due to an additional enthalpic contribution of ~-14 resulting from the interaction between the terminal CH3 group in the longer C3Hx hydrocarbons and the Na-ETS-10 material. This contribution mainly arises from dispersion interactions between the aliphatic group and the framework atoms as will be shown in the next section. (a) (b) Fig. 2 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H6 interacting with Na-ETS-10, viewed along directions parallel (a) and normal (b) to the chain. Dashed lines show the distances between the sodium cation and each –Ti–O–Ti– individual atom of the sorbate. Color code is the same as in Figure 1. (a) (b) Fig. 3 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H4 interacting with Na-ETS-10, viewed along directions parallel (a) and normal (b) to the chain. Dashed lines show the distances between the sodium cation and each –Ti–O–Ti– individual atom of the sorbate. Color code is the same as in Figure 1. (a) (b) Fig. 4 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H2 interacting with Na-ETS-10, viewed directions parallel (a) and normal (b) to the chain. Dashed lines show the distances between the sodium cation and each –Ti–O–Ti– individual atom of the sorbate. Color code is the same as in Figure 1.
enthalpic contributions of the single, double and triple bonds interacting with the Na2 ion are ~-36 and ~-49 kJ·mol-1, respectively, and that the difference between interaction enthalpies for C3Hx and C2Hx hydrocarbons is due to an additional enthalpic contribution of ~-14 resulting from the interaction between the terminal CH3 group in the longer C3Hx hydrocarbons and the Na-ETS-10 material. This contribution mainly arises from dispersion interactions between the aliphatic group and the framework atoms as will be shown in the next section. (a) (b) Fig. 2 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H6 interacting with Na-ETS-10, viewed along directions parallel (a) and normal (b) to the –Ti–O–Ti– chain. Dashed lines show the distances between the sodium cation and each individual atom of the sorbate. Color code is the same as in Figure 1. (a) (b) Fig. 3 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H4 interacting with Na-ETS-10, viewed along directions parallel (a) and normal (b) to the –Ti–O–Ti– chain. Dashed lines show the distances between the sodium cation and each individual atom of the sorbate. Color code is the same as in Figure 1. (a) (b) Fig. 4 Configurations optimized with the M06-L/6-31++G** approach and the counterpoise method for C2H2 interacting with Na-ETS-10, viewed directions parallel (a) and normal (b) to the –Ti–O–Ti– chain. Dashed lines show the distances between the sodium cation and each individual atom of the sorbate. Color code is the same as in Figure 1.
TCA_revisedMS.docx