A comparison of copper(I) and silver(I) complexes of glycine, diglycine and triglycine
2001
Density
functional calculations at B3LYP/DZVP were used to obtain structural information, relative
free energies of different isomers and binding energies for the following reaction in the gas phase:
M+
+ (glycyl)nglycine → M–(glycyl)nglycine+, where M = Ag or Cu and n
= 0–2. For the complexes with Cu+, optimizations were also performed at B3LYP/6–31++G(d,p) and single-point calculations at MP2(fc)/6–311++G(2df,2p)//B3LYP/DZVP.
The calculated binding energies for the Cu+ complexes are all higher than those of the structurally
similar Ag+ ions. These calculated binding energy differences become larger as the size of the ligand increases.
For all the Cu+ complexes examined, the coordination number of the copper ion does not exceed two, whereas
for the silver complexes tri- and tetracoordinate Ag+ structures are calculated to be at low energy minima. Significant
structural and relative free energy differences occur between the lowest energy
‘zwitterionic
’ forms of the M–(glycyl)nglycine+ complexes.
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