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

TL;DR

This paper uses ab initio quantum chemical calculations to explore the reaction mechanisms of boron trichloride with iron(III) hydroxide, revealing new compounds and stabilization pathways through advanced energy density analysis.

Contribution

It introduces a theoretical approach combining ab initio calculations with interaction energy density analysis to study reactions involving iron impurities in BCl3 gas.

Findings

Formation of Fe(Cl)(OBCl2)2(OHBCl2) and Fe(Cl)2(OBCl2)(OHBCl2) compounds

Revealed reaction pathways producing HCl

Analyzed stabilization mechanisms using interaction energy density

Abstract

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).