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Yuan K.,Tianshui Normal University | Yuan K.,Key Laboratory for New Molecule Materials Design and Function of Gansu Universities
Applied Mechanics and Materials

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. © (2014) Trans Tech Publications, Switzerland. Source

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