A First Principle Theoretical Study on the Dehydration Process of MgCl2 center dot 6(H2O) to MgCl2 center dot 4(H2O)

作者：Qi Zheng-Xing^*; Yu Jun; Wang Hong; Liu Jun; Dong Dong

来源：Chinese Journal of Structural Chemistry, 2013, 32(8): 1257-1263.

• bischofite
• density functional theory
• dehydration
• ADF

A simplified supramolecule MgCl2 center dot 6(H2O) is used to investigate the dehydration process of bischofite crystal. The molecular structure is constructed from the crystal data, and retains its original structure after optimization by the first principle calculation. The transition states of dehydration process from MgCl2 center dot 6(H2O) to MgCl2 center dot 4(H2O) and reformation to MgCl2 center dot 4(H2O) were also calculated. The results show that MgCl2 center dot 6(H2O) releases its two water molecules successively. We also disclose the recrystallization process of MgCl2 center dot 4(H2O), which explains its disordered structure. This work will help to understand the dehydration process of bischofite.

• 出版日期2013
• 单位西北工业大学