Quantum chemical studies of Li~+ cation binding to polyalkyloxides

摘要

A quantum chemical study of the binding of Li~+ cation to polyalkyloxides has been carried out. The lithium cation interaction with three polyalkyloxides(polyethylene oxide(PED), polytrimethylene oxide(PTMO), and polypropylene oxide(PPO) has been investigated using ab initio molecular orbital theory at the HF/6-31G level with molecular model for the polymers. Coordination by one to six oxygens was considered. In addition, higher level calculations were carried out using G3(MP2) theory for coordination of Li~+ by one oxygen.