Agostic hydrogen bond between Cu (I andII) and [2-hydroxy-1(S)-methyl]-containing N-methylglycine

The geometric structures of the agostic hydrogen bond formed between Cu+, Cu2+ and [2-hydroxy-1(S)-methyl]-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-H-Cu agnostic bond formed when Cu+ coordination binding to only one [2-hydroxy-1(S)-methyl]-containing N-methylglycine anion. Natural bond orbital and atoms in molecules theories analysis show that the C-H-Cu agnostic bond intensity and electronic behavior are quite different from these of hydrogen bond structures.