RECl3(THF)n的晶体结构

DJ_Tokyo · 发表于昨天 08:23

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RECl3(THF)n的晶体结构

四氢呋喃（THF, tetrahydrofuran,CAS: 109-99-9）配位的三氯稀土RECl3(THF)n除了钷（Pm）之外均有报道 [1–19]，早期通过元素分析（elemental analysis）确定配位的THF数量有1.36至4不等 [1]，后来的报道中经单晶X射线衍射（SC-XRD, Single Crystal X-ray Diffraction）实验方法确定结构可知，依据合成方法、稀土金属离子半径等差异，有单核RECl3(THF)n（n = 3, RE = Sc [2], Lu [3], Yb [4]; n = 4, RE = Gd [5], Eu [6], Sm [7], Nd [8], Ce [9]）、离子对盐[RECl2(THF)5]+[RECl4(THF)2]–（RE = Y [10], Yb [11], Er [7a,12], Ho [13], Dy [14], Tb [15], Gd [12a,16]）与[CeCl2(THF)5][CeⅣCl5(THF)] [17]和对称二聚体[YbCl3(THF)2]2 [4a]、非对称二聚体[(THF)2RECl2(μ-Cl)2RECl2(THF)3]（RE = Dy [18a], Gd [18b]）或聚合物[RECl3(THF)2]n（RE = Y [10b], Eu [19], Sm [20], Nd [15,21], Pr [5a, 22], Ce [12a,15], La [12a]）等不同形式类型配合物。将[YCl2(THF)5]+[YCl4(THF)2]–使用二氯甲烷（DCM, dichloromethane, CAS: 75-09-2）进行重结晶可使其异构化为[YCl3(THF)2]n [10b]（图1 K式）。

这些文献中报道的合成方法总结整理如下：

方法A [1d,1h,1i]：起始原料为稀土金属单质（RE）粉末，将其与氯化汞（HgCl2, CAS: 7487-94-7）在新蒸无水THF中氮气（N2, CAS: 7727-37-9）氛围下加热（50–65 ℃）反应0.25–1小时，结束后过滤，蒸发滤液以获取RECl3(THF)n。

方法B [4a,4c]：起始原料为稀土金属单质粉末，将其与过量六氯乙烷（C2Cl6, HCE, hexachloroethane, CAS: 67-72-1）在THF中氮气氛围下超声直至所有金属单质消失获得RECl3(THF)n悬浮液，去除THF后获得RECl3(THF)n。稀土金属单质粉末也可与反应产生的四氯乙烯（C2Cl4, PCE或PERC, Perchloroethylene, CAS: 127-18-4）反应产生RECl3(THF)n，但反应速率很低。

方法C [1k,2b,7b,14a]：起始原料为稀土金属单质粉末，氮气氛围下将其悬浮于新蒸THF中，随后加入6当量三甲基氯硅烷（ClSiMe3,TMSCl, trimethylsilyl chloride, CAS: 75-77-4）以及3.5当量无水甲醇（MeOH, CAS: 67-56-1），反应立即进行并释放出氢气（H2, CAS: 1333-74-0），常温搅拌10小时，随后回流半小时，冷却后除去挥发物，干燥后可得RECl3(THF)n [2b]。

方法D [1m]：起始原料为稀土金属氧化物（RE2O3），将其悬浮于氮气氛围下THF中，加入过量TMSCl和MeOH，室温搅拌反应15小时，再加热回流3小时，冷却后减压除去挥发性物质，正戊烷（CAS: 109-66-0）洗涤后干燥可得RECl3(THF)n。

方法E [1l]：起始原料为稀土金属氧化物（RE2O3），将其悬浮于DME和SOCl2，在搅拌下滴加水，室温下搅拌8小时，过滤得RECl3(DME)2，用THF提取后获得RECl3(THF)2。

方法F [1e,1n-o,5,14b]：起始原料为三氯稀土金属水合物（RECl3·xH2O, x ≥ 6），将其悬浮于THF中，缓慢滴加二氯亚砜（SOCl2, CAS: 7719-09-7），此为放热反应并导致THF回流，随后回流搅拌反应6小时，冷却后除去过量THF和SOCl2即可获得RECl3(THF)n粗品，用乙醚洗涤后真空干燥获得RECl3(THF)n纯品。或者将三氯稀土金属水合物悬浮于乙二醇二甲醚（DME, 1,2-dimethoxyethane, CAS: 110-71-4）中，随后缓慢添加SOCl2，室温搅拌反应12小时，减压除去挥发性物质，干燥得到的粉末用索氏提取器以热THF进行提取从而获得RECl3(THF)n。

方法G [1k,13]：起始原料为三氯稀土金属水合物，将其与TMSCl一起悬浮于THF，室温下搅拌一周，减压除去挥发性物质，用正戊烷洗涤干燥后获得RECl3(THF)n。

方法H [1a-c,1f,1j,1m,1o-p,2a,3,4b,6,7,8,10,12b,15]：起始原料为三氯稀土（RECl3），将其悬浮于新蒸无水THF中，常温 [1j,4b,8,15]、加热（50 ℃ [1p,2a]、55 ℃ [1o]或60 ℃ [12b]）或沸腾 [1f,10a]反应，反应结束后除去过量THF以获取RECl3(THF)n。EuCl3(THF)4为EuCl3和THF在硫化氢（H2S, CAS: 7783-06-4）蒸汽中反应获得 [6a]。SmCl3(THF)4为将苯基锂（PhLi, CAS: 591-51-5）的乙醚（DEE, diethyl ether, CAS: 60-29-7）溶液注入SmCl3的THF悬浮液中常温搅拌24小时获得 [7a]，或者在1,1,1-三甲基-N-(三苯基正膦亚基)硅烷胺（Me3SiN=PEt3, CAS: 13892-06-3）存在下加热SmCl3的THF溶液获得 [7b]。EuCl3(THF)4从EuCl3和C9H7Na（1H-茚-1-基钠，CAS:23181-84-2）在THF的反应中获得 [6b]。

方法I [11]：起始原料为三氯稀土，将其与三氯化铝（AlCl3, CAS: 7446-70-0）一起溶于新蒸THF并加热回流3小时，冷却后过滤浓缩，并于零下10 ℃结晶获得RECl3(THF)n。

方法J [1g]：起始原料为硝酸铈铵（(NH4)2CeIV(NO3)6,CAS: 16774-21-3），将其至于过量**（NaOH,CAS: 1310-73-2）水（H2O,CAS: 7732-18-5）溶液（含少量溴）中，沉淀物用水、无水乙醇（CAS: 64-17-5）洗涤数次，干燥后得桔黄色固体氢氧化铈（CeIV(OH)4,CAS: 12014-56-1）。将氢氧化铈悬浮于THF中并降温至零下30至40 ℃，随即通入干燥氯化氢（CAS: 7647-01-0）直至氢氧化铈全部转变为四氯化铈（CAS: 14986-52-8）为止。将溶液减压浓缩至原来溶液体积的三分之二，于零下50 ℃结晶得桔红色CeIVCl4(THF)n (n = 3, 4)晶体。在THF中使CeIVCl4(THF)3与C9H7Na反应试图合成C9H7CeCl2(THF)n，并未得到目标化合物，而是得到了黄色晶体[CeCl2(THF)5][CeⅣCl5(THF)] [17]（图1 L式）。

这些方法的反应式如图1所示（由ChemBioDraw [23]绘制）。

▲图1 反应式

表1 RECl3(THF)n化合物总结a

结构形式	合成方法	表征手段b
ScCl3(THF)1.5	H [1p]	EAD [1p]
ScCl3(THF)3	C [2b], F [1e,1n,1o], H [2a]	EAD [1e,1n,1o], 1131918 [2a], 2085958 [2b], 2490797 [2c]
YCl3(THF)3	H [1j]	EAD [1j]
YCl3(THF)3.5	C [1k], D [1m], H [1c,1p]	EAD [1c,1k,1m,1p]
YCl3(THF)3.59	H [1a]	EAD [1a]
[YCl3(THF)2]n	K [10b]	1301278 [10b]
[YCl2(THF)5][YCl4(THF)2]	H [10b]	1230272 [10b], 2490844 [10c]
LuCl3(THF)3	H [1c,1p,3]	EAD [1c,1p], 1171389 [3a], 2490860 [3b]
YbCl3(THF)2.92	H [1a-b]	EAD [1a-b]
YbCl3(THF)3	A [1d,1h-i], B [4a,4c], G [1k], H [1c,4b]	EAD [1c-d,1h-i,1k], 1229952-129954 [4a-c], 2490852 [4d]
[YbCl3(THF)2]2	B [4a]	1231551 [4a]
[YbCl2(THF)5][YbCl4(THF)2]	I [11]	184797 [11]
TmCl3(THF)3.5	H [1c]	EAD [1c]
ErCl3(THF)3.47	H [1a-b]	EAD [1a-b]
ErCl3(THF)3.5	A [1d,1h-i], B [4a], H [1c,1p]	EAD [1c-d,1h-i,1p,4a]
[ErCl2(THF)5][ErCl4(THF)2]	B [4c], C [7b], H [12b]	103507 [7b], 1250029 [4c], 1250030 [12b], 2490873 [12c]
HoCl3(THF)3.33	H [1a]	EAD [1a]
HoCl3(THF)3.5	H [1c,1p]	EAD [1c,1p]
[HoCl2(THF)5][HoCl4(THF)2]	G [13]	719082 [13a], 2490859 [13b]
DyCl3(THF)2	H [1c]	EAD [1c]
DyCl3(THF)3.45	H [1a-b]	EAD [1a-b]
DyCl3(THF)3.5	C [1k], D [1m], H [1c]	EAD [1c,1k,1m]
[DyCl2(THF)5][DyCl4(THF)2]	C [14a], F [14b]	1245798-1245799 [14a-b], 2490851 [14c]
[(THF)2DyCl2(μ-Cl)2DyCl2(THF)3]	H	2445587–2445588 [18ab]
TbCl3(THF)2	H [1c]	EAD [1c]
TbCl3(THF)3.5	H [1c]	EAD [1c]
[TbCl2(THF)5][TbCl4(THF)2]	H [15]	1304070 [15]
GdCl3(THF)2.07	H [1a]	EAD [1a]
GdCl3(THF)2.5	D [1m]	EAD [1m]
GdCl3(THF)3	B [4a]	EAD [4a]
GdCl3(THF)3.5	H [1c,1p]	EAD [1c,1p]
[GdCl2(THF)5][GdCl4(THF)2]	B [4c]	1236799 [4c], 2052291 [16a], 2490799 [16b], 2490868 [16c]
[(THF)2GdCl2(μ-Cl)2GdCl2(THF)3]	H	2490770 [18c]
GdCl3(THF)4	F [5]	1222014 [5a], 237353 [5b]
EuCl3(THF)2	H [1c]	EAD [1c]
[EuCl3(THF)2]n		2490864 [18]
EuCl3(THF)3	H [1m]	EAD [1m]
EuCl3(THF)3.5	H [1c]	EAD [1c]
EuCl3(THF)4	H [6]	1283603-1283604 [6]
SmCl3(THF)1.98	H [1a-b]	EAD [1a-b]
SmCl3(THF)2	A [1h-i], B [4a], C [1k], D [1m], H [1c]	EAD [1c,1h-i,1k,1m,4a]
[SmCl3(THF)2]n	H	2490870 [20]
SmCl3(THF)3.5	H [1c]	EAD [1c]
SmCl3(THF)4	H [7]	1298541 [7a], 103503 [7b]
Pm	-	-
NdCl3(THF)1.5	A [1h-i]	EAD [1h-i]
NdCl3(THF)1.99	H [1a-b]	EAD [1a-b]
NdCl3(THF)2	B [4a], D [1m], E [1l], H [1c,1f]	EAD [1c,1f,1l,1m,4a]
[NdCl3(THF)2]n	H [15]	1304072-1304073 [15,21a], 2490785 [21b], 2490857 [21c]
NdCl3(THF)2.5	H [1p]	EAD [1p]
NdCl3(THF)4	H [8]	1158647 [8]
PrCl3(THF)2	C [1k], H [1a-b]	EAD [1a-b,1k]
[PrCl3(THF)2]n	B [4c], F [5a]	1222011-1222012 [4c,5a], 2490973 [22]
CeCl3(THF)1.46	H [1a-b]	EAD [1a-b]
CeCl3(THF)2	C [1k]	EAD [1k]
[CeCl3(THF)2]n	B [4c], H [15]	1304074-1304075 [4c,15a], 2490979 [15b]
CeCl3(THF)4		2156077 [9]
CeⅣCl4(THF)3	J [1g]	EAD [1g]
CeⅣCl4(THF)4	J [1g]	EAD [1g]
[CeCl2(THF)5][CeⅣCl5(THF)]	L [17]	1167745 [17]
LaCl3(THF)1.36	H [1a-b]	EAD [1a-b]
LaCl3(THF)1.5	C [1k], D [1m], H [1c]	EAD [1c,1k,1m]
LaCl3(THF)2	B [4a]	EAD [4a]
[LaCl3(THF)2]n	B [4c]	1236791 [4c]

a三价价态省略，其他价态则以罗马数字上标表示。b单晶X射线衍射（SC-XRD, Single-Crystal X-ray Diffraction）数据给出CCDC [24]存储号，元素分析数据则为EAD（elemental analytical data）。

这些化合物结构如图2所示，笔者查询可能不全面，欢迎补充。

▲图2 RECl3(THF)n结构示意图

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[单晶结构] RECl3(THF)n的晶体结构

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