A Theoretical Study on a Reaction of IronIII Hydroxide with Boron Trichloride by Ab Initio Calculation - Physics > Chemical PhysicsReport as inadecuate




A Theoretical Study on a Reaction of IronIII Hydroxide with Boron Trichloride by Ab Initio Calculation - Physics > Chemical Physics - Download this document for free, or read online. Document in PDF available to download.

Abstract: We investigate a reaction of boron trichloride BCl3 with ironIIIhydroxide FeOH3 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 FeClOBCl22OHBCl2 andFeCl2OBCl2OHBCl2 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.



Author: Kazuhide Ichikawa, Toshiyuki Myoraku, Akinori Fukushima, Yoshio Ishihara, Ryuichiro Isaki, Toshio Takeguchi, Akitomo Tachibana

Source: https://arxiv.org/







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