2011 年 10 巻 1 号 p. 18-24
Conformational analysis was conducted for a dizinc(II) complex cation [Zn2(bomp)(OCOMe)2]+ based on the DFT method, where bomp- represents a dinucleating ligand: 2,6-bis[bis(2-methoxyethyl) aminomethyl]-4-methylphenolate anion. The complex cation is enantiomeric, and when the twisted angle-an angle between a phenolate plane and a plane including two zinc(II) ions and a phenolic oxygen atom-is positive, the most stable conformation of the chelating rings is (+, δ, δ), where the first symbol represents the sign of the twisted angle and the second and third symbols represent the conformations of equatorial and axial chelating rings, respectively. Computational modeling was also conducted to construct the most stable structure of the complex cation without referring to the crystal structure. The model was constructed step by step using molecular mechanics and DFT methods. Ultimately, the most stable structure was successfully obtained.
