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Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H 2 bpcd: Lanthanide(III)-bpcd 2- Cationic Complexes.

Inorganic Chemistry 2017 March 21
The synthesis and characterization of N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane-N,N'-diacetic acid (H2 bpcd) cationic complexes of La(III), Nd(III), and Sm(III) are reported. The Ln(III)-bpcd2- complex ions, where bpcd2- stands for N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane-N,N'-diacetate, were isolated as PF6 - salts. These salts were characterized by elemental analysis, X-ray crystallography, IR, and1 H and13 C NMR spectroscopy. Binuclear [La2 (bpcd)2 (H2 O)2 ]2+ crystallized from an aqueous solution in the monoclinic P21 /c space group as a cocrystallate with Na2 bpcd and NaPF6 , nominally Na2.34 [La1.22 (C22 H26 N4 O4 )2 (H2 O)2 ][PF6 ]2 ·2H2 O, with a = 11.3343(6) Å, b = 17.7090(9) Å, c = 15.0567(8) Å, β = 110.632(3)°, and Z = 4 (Z' = 2). La is eight-coordinate with distorted dodecahedral coordination geometry provided by a N4 O4 donor atom set. In addition to four N atoms from the bpcd2- ligand, La's coordination sphere includes O atoms from a water molecule and three acetate groups (one O atom from singly bound acetate and two O atoms from acetate groups that bridge the La centers). The1 H and13 C assignments for H2 bpcd and the metal-bpcd2- complexes were made on the basis of 2D COSY and HSQC experiments, which established1 H-1 H and1 H-13 C correlations. The NMR spectral data were used to establish the symmetry of the cationic complexes present in aqueous solution. The data indicate that the La(III)-bpcd2- and Sm(III)-bpcd2- complexes are present in solution as a single species with C2 symmetry. The1 H NMR spectrum of [Nd(bpcd)]PF6 in D2 O consists of eight considerably line-broadened, paramagnetic-shifted singlets. The ab initio quantum mechanical calculations at the PCM/MP2/SDD//HF/SDD level, which were established previously for determining isomerization energies for octahedral M(III)-bpad2- complex ions, were used to determine the relative free energies of the geometric isomers possible for eight- and nine-coordinate La(III)-bpcd2- cationic aqua complexes in aqueous solution, i.e., [La(bpcd)(H2 O)2 ]+ and La(bpcd)(H2 O)3 ]+ .

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