Spin State Chemistry: Modulation of Ligand p<i>K</i><sub>a</sub> by Spin State Switching in a [2×2] Iron(II) Grid-Type Complex Sébastien Dhers Abhishake Mondal David Aguilà Juan Ramírez Sergi Vela Pierre Dechambenoit Mathieu Rouzières Jonathan R. Nitschke Rodolphe Clérac Jean-Marie Lehn 10.1021/jacs.8b03735.s008 https://acs.figshare.com/articles/dataset/Spin_State_Chemistry_Modulation_of_Ligand_p_i_K_i_sub_a_sub_by_Spin_State_Switching_in_a_2_2_Iron_II_Grid-Type_Complex/6635648 The iron­(II) [2×2] grid complex <b>Fe-8H</b> has been synthesized and characterized. It undergoes spin-crossover (SCO) upon deprotonation of the hydrazine-based terpyridine-like ligand. The deprotonation patterns have been determined by X-ray crystallography and <sup>1</sup>H NMR spectroscopy and discussed in relation to the spin state of the iron­(II) centers, which influences greatly the p<i>K</i><sub>a</sub> of the ligand. The synthesis of the magnetically silent zinc­(II) analogue is also reported, and its (de)­protonation behavior has been characterized to serve as a reference for the study of the Fe<sup>II</sup> grid complexes. DFT computations have also been performed in order to investigate how the successive deprotonation of the bridging ligands affects the SCO behavior within the grid. 2018-06-06 00:00:00 1 H NMR spectroscopy Spin State Switching p K Spin State Chemistry X-ray crystallography SCO behavior Ligand p K deprotonation patterns Fe II grid complexes Fe -8H DFT computations hydrazine-based terpyridine-like ligand