Theoretical study of the Allene…M complexes (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+): Properties and Structures

The nature of Allene…M (M = Li+, Na+, K+, Be2+, Mg2+, and Ca2+) interactions were studied with ab-initio calculations. The interaction energies were calculated at MP2/6-311++G(d,p) level. The calculations suggest that the size and charge of cation are two influential factors that affect the nature of interaction. AIM and NBO analyses of complexes indicate that the variation of densities and the extent of charge transfers upon complexation correlate well with the obtained interaction energies.

کلیدواژه ها:

Allene complexes ، interaction energy ، NBO ، AIM