Theoretical study on the adduct of chlorine trifluoride oxide and boron trifluoride—molecular and crystal structures, vibrational spectrum, and thermodynamic properties

✍ Scribed by Hongchen Du; Guixiang Wang; Xuedong Gong; Heming Xiao

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 478 KB
• Volume: 112
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.23127

✦ Synopsis

Abstract

To search for the most stable form and understand the relationship between the structure and property of the adduct of chlorine trifluoride oxide and boron trifluoride, various isomeric structures were constructed and optimized with the first principle methods. The most stable structure of the adduct has an ionic form. The vibrational spectra were calculated and assigned, and used to compute the standard thermodynamic properties. Molecular mechanics method was employed to predict the possible crystal packing of the adduct, and density functional theory method was used to refine the crystal structure and to calculate the energy band. The obtained band gap (3.40 eV) shows that the crystal is insensitive and stable under closed environment as was found experimentally. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012