Electronic structures of nitrogen, sulfur heterocrown ethers compounds with side substitute of halogen and trihalomethyl

The electronic structures of 20 nitrogen, sulfur heterocrown ether compound s with side substitute of halogen and trihalomethyl have been calculated by means of AMI, Tt is shown that there appeared certain regularities of tota l energy , and Eh(the energy of HOMO) in the molecules of this kind od hete rocrown ethers compounds, charge distribution of oxygen, nitrogen atoms in heterocrown ethers cycle and space size, These regularities imply rather st rong selectivity for complexing the transition metals.