%0 journal article
%@ 0947-6539
%A Bondi, L., Garden, A., Totti, F., Jerabek, P., Brooker, S.

%D 2022
%J Chemistry - A European Journal
%N 22
%P e202104314 
%R doi:10.1002/chem.202104314
%T Quantitative Assessment of Ligand Substituent Effects on σ- and π-Contributions to Fe−N Bonds in Spin Crossover FeII Complexes
%U https://doi.org/10.1002/chem.202104314
22 
%X T1/2 values in this family of complexes, consistent with the calculated MO energy levels, that M→L π-backdonation dominates in these M−L bonds. Here the quantitative EDA-NOCV analysis of the M−L bond contributions provides a more complete, coherent and detailed picture of the relative impact of M−L σ-versus π-bonding in determining the observed T1/2, refining the earlier interpretation and revealing the importance of the σ-bonding. Furthermore, our results are in perfect agreement with the ΔE(HS-LS) vs. σp+(X) correlation reported in their work.