Spin states structural properties

According to the different origins (valence/lat-tice contributions) it is expected that observed quadrupole splittings may reflect information about the electronic structure (oxidation state, spin state), bond properties, and molecular symmetry. As an example the spectra of three iron coordination compounds are shown in Figure 11. 

Our DFT calculations revealed that coordination of nitric oxide to the series of intrazeolite TMI leads to the formation of the bent MNO adducts of various spin states exhibiting generally the Cs microsymmetry with mirror plane defined by the M-N-0 moiety. Optimized structures of some representative mononitrosyl complexes are depicted in Figure 2.8, and their selected geometric parameters and molecular properties are listed in Table 2.4. 

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