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

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

2009-10-29

arxiv.org/abs/0910.5633v1

Journal of Molecular Structure: THEOCHEM, 915, 1-10 (2009)

Physics

Chemical Physics

21 pages, 12 figures

Scientific paper

10.1016/j.theochem.2009.08.026

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

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