DFT Studies Of The Interaction Between Acylamine, Pentazole Anion And The Charge Acceptors

The interactions of acylamine-chloromethane systems and pentazole aion-rare earth cation systems were investigated with DFT methods at 6-311++G**, Lanl2dz and (7s6p5d)/[5s4psd] basis sets levels respectively. The mechanism of the interaction of different systems were analyzed and compared. According to the calculation results of all these complexes, group charge's redistribution and transferring are the uppermost character during the course of these complexes'being formed.The calculation result shows that acylamine can combine with chloromethane and form stable complexes. And acylamine-chloroform complexes are the most stable ones among the homologous acylamine-chloromethane. In addition, DMA-HCCl₃ complex is the most stable one among all the interaction systems. Methane and Tetra-chloromethane could not form stable complex with acylamine for the isotactic charge distribution on–H or–Cl groups of CH₄ and CCl₄. Charge transferring are the mainly character of these complexes.In the pentazole ainon-rare earth cation interaction systems, charge transferring results in the setting of ligand-Metal bonds, and the quantity of charge transferring affects stability of the complex. Rare earth cations can form stable complexes with pentazole anion ligand; In the manuscript, 1:1, 1:2 and 1:3 (metallic cation/ligands) complexes were calculated and compared, and 1:2 complexes are considered as the most stable ones among all the complexes. Because the electronic state of charge of rare earth cation is single state, 1:1 complex is unstable and it prefers to become the complex with much more ligands. Planar 2N₅^--Sc²⁺ and 2N₅^--Ce²⁺ are considered much more stable than the homogenous complex. It is possible to obtain the high energy density pentazole anion-rare earth cation complex by the interaction between them.Comparing all these interaction systems, it can be seen that the charge transferring interaction between donor and acceptor plays an important role in stabilizing the complex. The results of the natural bond orbital (NBO) analyses also show that donor to acceptor interactions make mainly contribution to the stabilities of complexes. Charge transferring interaction can not determine the whole stability of the complex.