In this paper, the chemical bond features of the coordinate compound crystal [Mn (H2O)4 (NCS)2D·(18- C- 6) have been studied by means Mulliken's bond orders, charge distribution, and electronic density of states etc. calculated by means of CNDO/2 molecular orbital theory and based on a molecular fragment model of this compound. The results show that the main bonding fashion between the transition metal coordinate unit [Mn(H2O)4(NCS)2] and ether ring of 18-C-6 is quite highly localized hydrogen bond.
The relationship between activity coefficient and molecule exchanging energy of surfactants in the surface monolayer of binary surfactant aqueous solutions has been deduced with the help of two dimensional crystal model. The results show the relationship between the synergism of surfactants and the molecule exchanging energy. Through the parameter of molecule interaction( β s), the value of the molecule exchanging energy can be obtained by equation ε =2.3×10 -24 β s T that has been examined with six typical surfactant systems.
