Agostic Hydrogen Bond between Cu(I and II) and [2-Hydroxy-1(S)-Methyl]-Containing N-Methylglycine

Abstract

The geometric structures of the agostic hydrogen bond formed between Cu+, Cu2+and [2-hydroxy-1(S)-methy-containing N-methylglycine anion ligand were investigated by density functional B3LYP(Becke, three-parameter, Lee-Yang-Parr)/6-311G** theoretical method. The calculation results showed that the C-HCu agnostic bond formed when Cu+coordination binding to only one [2-hydroxy-1(S)-methy-containing N-methylglycine anion. Natural bond orbital and atoms in molecules theories analysis show that the C-HCu agnostic bond intensity and electronic behavior are quite different from these of hydrogen bond structures.