Hydrogen‐bond Peculiarities in Nitrilotris‐(Methylenephosphonato)‐Three‐aqua‐Iron(II) from XRD Experiment and DFT Calculation

Abstract Nitrilotris‐(Methylenephosphonato)‐Three‐aqua‐Iron(II) (FeNTP) is a linear organic‐inorganic coordination polymer forming on the steel surface as an anti‐corrosion coating. The compound was studied earlier experimentally and theoretically using ab‐initio DFT calculations. Here, the peculiarities of the bonds of hydrogen atoms, within and between the polymer chains, forming the three‐dimensional network of the coating, are discussed and compared to those in other compounds including water. The effect of Fe magnetic moment on the hydrogen bonds is studied. It is shown that in organometallic compounds, the magnetic state of magnetic atoms M affects the total polymer volume both through the M‐nearest neighbor distances and through the H‐bonding lengths, the change in the latter can even prevail over the former.