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We investigate a reaction of boron trichloride (BCl3) with iron(III)hydroxide (Fe(OH)3) by ab initio quantum chemical calculation as a simple modelfor a reaction of iron impurities in BCl3 gas. We also examine a reaction withwater. We find that compounds such as Fe(Cl)(OBCl2)2(OHBCl2) andFe(Cl)2(OBCl2)(OHBCl2) are formed while producing HCl and reaction paths tothem are revealed. We also analyze the stabilization mechanism of these pathsusing newly-developed interaction energy density derived from electronic stresstensor in the framework of the Regional DFT (Density Functional Theory) andRigged QED (Quantum ElectroDynamics).

A Theoretical Study on a Reaction of Iron(III) Hydroxide with Boron Trichloride by Ab Initio Calculation