화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.98, No.26, 6468-6473, 1994
Electronic-Structure and Properties of the Group-4, Group-5, and Group-6 Highest Chlorides Including Element-104, Element-105, and Element-106
Results of the Dirac-Slater discrete variational calculations for the group 4, 5, and 6 highest chlorides including elements 104, 105, and 106 have shown that the groups are not identical with respect to trends in the electronic structure and bonding. The charge density distribution data show that notwithstanding the basic increase in covalency within the groups this increase diminishes in going from group 4 to group 6. As a result, E106Cl(6) will be less stable toward thermal decomposition than WCl6, which is confirmed by an estimated low E106-Cl bond energy. Delta H-form equal to -90.3 +/- 6 kcal/mol is obtained for E106Cl(6) in the gas phase, which is indicative of a very low stability of this compound. The stability of the maximum oxidation state is shown to decrease in the direction E104(+4) > E105(+5) > E106(+6).