New J. Chem. 42, 13889-13898 (2018)

DOI: 10.1039/C8NJ01879K

A theoretical study of perovskites related to CH3NH3PbX3 (X = F, Cl, Br, I)

The bond dissociation energies of MAPI (CH3NH3PbI3) and related perovskites (with F, Cl, Br instead of I and with bases other than methylamine) have been calculated using a simplified model consisting of a corner of the perovskite (PbX3−) and the methyl ammonium (CH3NH3+) and other protonated bases. The values obtained show that besides the size (related to the tolerance factor), the energy of the interaction should be considered. Using relativistic corrections (ADF), the 1H, 13C, 15N and 207Pb absolute shieldings were calculated and transformed into chemical shifts by empirical equations established here. The 13C and 15N light nuclei were well reproduced by the “corner” model but the 207Pb chemical shifts need a large correction factor owing to the fact that lead in the perovskites is surrounded by six iodine atoms instead of the “corner's” three atoms.