Thank you very much! Depending on the system (M1TPyP / M1_M2TPyP / M1TPyP - M2) the optimal cell size is not always the same. Systems that do not have metal coordinated with pyridin groups (M1TPyP / M1_M2 (below) TPyP) have two optimal cell sizes (13.7A and 14.3A) and systems with coordination (M1TPyPM2) have an optimal cell of 13.7A.
For the study of catalysis, we studied systems without coordination with different cell sizes (from 13.6A to 14.3A) and we saw that this parameter does not affect our catalytic activity descriptor. Therefore, we can conclude that the compression of the substrate does not affect the catalytic activity.
on the contrary, for the coordinate system (M1TPyPM2) an optimal cell size (13.7A) is necessary for the M2 metal to remain in coordination with the pyridyl groups of the TPyP. For this reason we studied the catalysis for the ORR in the range 13.6-13.7 and we saw that in this range the catalytic activity is not affected.
Comments
For the study of catalysis, we studied systems without coordination with different cell sizes (from 13.6A to 14.3A) and we saw that this parameter does not affect our catalytic activity descriptor. Therefore, we can conclude that the compression of the substrate does not affect the catalytic activity.
on the contrary, for the coordinate system (M1TPyPM2) an optimal cell size (13.7A) is necessary for the M2 metal to remain in coordination with the pyridyl groups of the TPyP. For this reason we studied the catalysis for the ORR in the range 13.6-13.7 and we saw that in this range the catalytic activity is not affected.