W. Pei
2008
Citations
1
Influential Citations
1
Citations
Journal
Journal of Beijing University of Chemical Technology
Abstract
The mechanisms of the thermal decomposition reactions of potassium chlorate have been studied by using density functional theory(DFT)at the B3LYP/6-311+G(3df)level of the Gaussian 03 package.The geometries of all the species were optimized,and the thermochemical values and energies were calculated.We conclude that the special properties of the lone pair of electrons and(d-p)π coordinate covalent bond existing in potassium chlorate cause its structure to be very unstable.When potassium chlorate absorbs heat,the diffusion speed and the vibration amplitude of the crystal increase,which causes the Cl→O bonds in ClO-3 to break and reconstruct,and the stable ClO-4 is subsequently formed.After all the potassium chlorate has been transformed into potassium perchlorate,the decomposition of potassium perchlorate occurs,with release of all the oxygen.These conclusions are in good agreement with the corresponding experimental data.