Synthesis and characterization of the yttrium(III) and lutetium(III) complexes of 1,4,7-tris(carbamoylmethyl)-1,4,7-triazacyclononane (TCMT). Crystal structure of [Y(TCMT)(CF3SO3)(2)(H2O)](CF3SO3)
Synthesis and characterization of the yttrium(III) and lutetium(III) complexes of 1,4,7-tris(carbamoylmethyl)-1,4,7-triazacyclononane (TCMT). Crystal structure of [Y(TCMT)(CF3SO3)(2)(H2O)](CF3SO3)
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DOI：
10.1016/0020-1693(96)05056-6
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发表时间：
1996-05-01
影响因子：
2.8
通讯作者：
Morrow, JR
中科院分区：
文献类型：
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作者：
Amin, S;Marks, C;Morrow, JR
合成了1，4，7-tris(carbamoylmethyl)-1，4，7-triazacyclononane(TCMT)配体及其与Y(III)、Lu(III)的配合物。[Y(TCMT)(CF3SO3)(2)(H2O)](CF3SO3)(2)(H2O)](CF3SO3)属中心对称的三斜空间群P(1)，晶胞参数为a=10.3660(14)，b=11.7663(15)，c=13.3008(20)埃，α=72.079(10)，β=81.684(12)，伽马=78.401(11)度，V=78.401(4)和Z=2。6西格玛(F-0)。非配位的Y(III)离子具有一个结合水分子、两个结合三氟离子和一个六齿TCMT配体。配位几何构型可以描述为3：5：1排列，其中C6N3主链占据‘3’位，而H2O占据唯一的‘1’位，或者可替代地描述为带帽的正方形反棱镜或扭曲的三棱柱。[Ln(TCMT)](3+)络合物在以Cu2+为捕捉剂、pH 6.0、温度37℃的水溶液中25min内完全解离。用分子力学计算方法研究了TCMT和1，4，7-三氮杂环酮-1，4，7-三乙酸酯(NOTA)配体在6、7和9配位的配合物中的应变能。
The 1,4,7-tris(carbamoylmethyl)-1,4,7-triazacyclononane (TCMT) ligand and its complexes with yttrium(III) and lutetium(III) have been prepared. [Y(TCMT)(CF3SO3)(2)(H2O)](CF3SO3) crystallizes in the centrosymmetric triclinic space group P (1) over bar (No. 2) with a = 10.3660(14), b = 11.7663(15), c = 13.3008(20) Angstrom, alpha = 72.079(10), beta = 81.684(12), gamma = 78.401(11)degrees, V = 1506.1(4) and Z = 2. The structure was refined to R = 5.64% for those 1758 reflections with \F-0\ > 6 sigma(\F-0\). The nonacoordinate yttrium(III) ion has a bound water molecule, two bound triflate ions and a hexadentate TCMT ligand. The coordination geometry may be described as a 3:5:1 arrangement in which the C6N3 backbone occupies the '3' sites and H2O the unique '1' site, or alternatively as a capped square antiprism or as a distorted tricapped trigonal prism. The [Ln(TCMT)](3+) complexes dissociate completely in aqueous solution within 25 min at pH 6.0 and 37 degrees C in the presence of Cu2+ as a trapping agent. Molecular mechanics calculations have been used to investigate the strain energy of the TCMT and 1,4,7-triazacyclononane-1,4,7-triacetate (NOTA) ligands in complexes that are 6-, 7- or 9-coordinate.