THEORETICAL STUDY ON THE ADDUCTS OF SF4 WITH AsF5 AND SbF5

Abstract

ABSTRACT Two adducts SF 4 ·AsF 5 and SF 4 ·SbF 5 have been studied in this work. Their structures, thermodynamic functions, and heats of formation were studied using density functional theory (DFT) method in gas phase and using the force field method and the DFT GGA-RPBE method in crystal state. The obtained crystal structures have the P 2 1 / c space group. The lattice energies, sublimation enthalpies and heats of formation in crystal state were estimated. Based on the optimized crystal structures, the electronic energy band and density of state were predicted and the results indicate that they are semiconductors with the band gap between 2.3 ～ 2.5 eV. Keywords : SF 4 ·AsF 5 , SF 4 ·SbF 5 , crystal structure, theoretical study e-mail: duhongc@zafu.edu.cn INTRODUCTION crystal structure employing the Polymorph module in Materials Studio. Sulfur tetrafluoride (SF 4 ) is a highly reactive compound. It can be used as a fluorinating agent in the preparation of a wide range of inorganic fluorine-containing compounds, such as IF