'Lanthanide contraction' in [Ln(BTP)3](CF3SO3)3 complexes

In: Structural Chemistry

Attila Kovács, Christos Apostolidis, Olaf Walter

European Commission, Joint Research Centre, Institute for Transuranium Elements, P.O. Box 2340, 76125 Karlsruhe, Germany

Patric Lindqvist-Reis

Institut für Nukleare Entsorgung, Karlsruhe Institute of Technology, P.O. Box 3640, 76021 Karlsruhe, Germany

Content of Supplementary Material

Table S1. Collection of band positions (cm-1) from the FT-IR spectra

Table S2. Raman frequencies and relative intensities of [Ln(BTP)3](CF3SO3)3

Figure S1. Raman spectra of crystalline [Ln(BTP)3](CF3SO3)3 (Ln = La, Sm, Eu, Gd) recorded at room temperature.

Computed Cartesian coordinates (Å) of [La(BTP')3]

Computed Cartesian coordinates (Å) of [La(BTP)3](CF3SO3)3

Table S1. Collection of band positions (cm-1) from the FT-IR spectra

La / Ce / Pr / Nd / Sm / Eu / Gd / Tb / Dy / Ho / Er / Tm / Yb / Lu
161, sh / - / - / 163, sh / - / 164, sh / - / 161, sh / 160, sh / 159, m / 159, m / 158, m / 156, m / 157, m
167, m / 168, m / 169, m / 171, m / 171, m / 172, m / 171, m / 171, m / 172, m / 171, m / 171, m / 172, m / 170, m / 170, m
210, m / 210, m / 210, m / 210, m / 210, m / 210, m / 210, m / 210, m / 210, m / 209, m / 210, m / 209, m / 211, m / 209, m
220, sh / - / 221, sh / 219, sh / 220, sh / 221, sh / 220, sh / 220, sh / 220, sh / 221, m / 221, m / 221, sh / 221, m / 221, m
224, sh / 225, sh / - / 225, sh / 226, sh / 229, sh / 230, sh / 230, sh / 230, sh / 230, sh / 230, sh / 231, sh / 229, sh / 232, m
273, w / 274, vw / 273, w / 273, w / 274, sh / 273, vw / 273, vw / 273, vw / 271, vw / 272, vw / - / - / - / -
303, sh / 303, sh / 303, sh / 304, sh / 303, sh / 303, sh / 302, sh / 303, sh / 303, sh / 304, sh / 303, sh / 303, sh / 304, sh / 303, w
308, w / 308, w / 308, w / 310, w / 309, m / 310, w / 309, vw / 310, w / 310, w / 310, w / 310, w / 309, w / 310, w / 311, w
332, w / 335, vw / 334, vw / 334, w / 334, w / 334, vw / 335, vw / 335, vw / 335, vw / 335, w / 336, vw / 335, vw / 336, vw / 336, vw
348, w / 349, vw / 348, w / 349, w / 348, w / 348, vw / 349, vw / 349, vw / 349, vw / 349, vw / 348, vw / 348, vw / 349, vw / 349, vw
376, w / 376, vw / 377, w / 377, w / 378, w / 377, w / 375, vw / 377, vw / 378, w / 378, w / 377, vw / 378, vw / 378, w / 377, vw
389, w / 390, w / 388, vw / 391, w / 392, w / 391, vw / 392, vw / - / - / - / - / - / - / -
406, sh / 407, sh / 407, sh / 408, sh / 409, sh / 410, sh / 410, sh / 411, sh / 411, sh / 412, sh / 412, sh / 412, sh / 413, sh / 414, sh
423, m / 424, m / 424, m / 425, m / 426, m / 427, m / 428, m / 429, m / 429, m / 430, m / 431, m / 431, m / 432, m / 433, m
450, sh / - / 454, sh / 455, sh / 457, sh / - / - / - / 460, sh / - / - / 460, sh / - / 462, sh
463, w / 463, w / 464, w / 464, w / 465, w / 465, w / 466, w / 466, w / 467, w / 467, w / 468, w / 469, w / 469, w / 470, w
517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m / 517, m
572, w / 572, w / 571, w / 572, w / 571, m / 572, w / 571, w / 571, w / 572, w / 571, w / 571, m / 572, w / 572, m / 571, w
636, s / 636, s / 636, s / 636, s / 637, s / 637, s / 636, s / 636, s / 637, s / 637, s / 636, s / 637, s / 637, s / 636, s
648, sh / 649, sh / 650, sh / 650, sh / 651, sh / 652, sh / 652, w / 652, w / 652, w / 653, w / 653, w / 653, w / 653, w / 653, w
750, w / 750, w / 750, m / 751, w / 751, m / 752, w / 751, w / 751, w / 751, w / 751, w / 751, w / 751, w / 751, w / 751, w
782, w / 785, w / 786, w / 783, w / 784, w / 784, w / 785, w / 785, w / 785, w / 785, w / 785, w / 786, w / 784, w / 787, w
821, w / 821, w / 821, w / 823, w / 822, w / 823, w / 823, w / 823, w / 823, w / 823, w / 824, w / 823, w / 823, w / 824, w
842, w / 841, w / 841, w / 843, w / 841, w / 842, w / 841, w / 841, w / 841, w / 842, w / 841, w / 840, w / 843, w / 840, w
1009, w / 1011, w / 1013, w / 1014, w / 1015, w / 1016, w / 1016, w / 1017, w / 1017, w / 1017, w / 1017, w / 1018, w / 1017, w / 1018, w
1031, s / 1031, s / 1031, s / 1032, s / 1032, s / 1032, s / 1031, s / 1031, s / 1033, s / 1031, s / 1031, s / 1032, s / 1031, s / 1031, s
1089, m / 1089, m / 1089, m / 1089, m / 1090, m / 1090, m / 1090, m / 1090, m / 1090, m / 1090, m / 1089, m / 1089, m / 1089, m / 1089, m
1149, s / 1149, s / 1149, s / 1149, s / 1148, s / 1148, s / 1147, s / 1147, s / 1147, s / 1147, s / 1147, s / 1147, s / 1148, s / 1146, s
1221, m / 1222, m / 1222, m / 1223, m / 1223, m / 1222, m / 1223, m / 1223, m / 1223, m / 1223, m / 1223, m / 1223, m / 1223, m / 1223, m
1235, m / 1235, m / 1236, sh / 1236, m / - / - / - / - / - / - / - / - / - / -
1272, s / 1272, s / 1270, s / 1271, s / 1270, s / 1271, s / 1270, s / 1270, s / 1272, s / 1270, s / 1272, s / 1272, s / 1270, s / 1275, s
1312, m / 1312, m / 1310, sh / 1311, sh / 1310, sh / 1310, sh / 1310, sh / 1311, sh / 1311, sh / 1312, sh / 1312, sh / 1313, sh / 1312, sh / 1315, sh
1384, s / 1386, s / 1387, s / 1388, s / 1388, s / 1389, s / 1389, s / 1389, s / 1389, s / 1390, s / 1390, s / 1391, s / 1390, s / 1391, s
1465, m / 1466, m / 1466, m / 1467, m / 1467, m / 1467, m / 1466, m / 1466, m / 1466, m / 1466, m / 1466, m / 1466, m / 1466, m / 1466, m
1533, sh / 1533, sh / 1533, m / 1533, sh / 1534, sh / 1534, sh / 1533, sh / 1534, sh / 1534, sh / 1534, sh / 1534, sh / 1534, sh / 1534, sh / 1536, sh
1540, m / 1540, m / 1547, m / 1545, m / 1547, m / 1546, m / 1549, m / 1550, m / 1550, m / 1550, m / 1550, m / 1551, m / 1550, s / 1556, m
1579, w / 1580, w / 1580, w / 1580, w / 1581, w / 1581, w / 1582, w / 1582, w / 1582, w / 1583, w / 1583, w / 1583, w / 1583, w / 1585, w
1600, w / 1601, w / 1602, w / 1602, w / 1604, w / 1604, w / 1605, w / 1605, w / 1606, w / 1607, w / 1607, w / 1608, w / 1607, w / 1609, w
2875, m / 2875, m / 2874, m / 2876, m / 2875, m / 2876, m / 2875, m / 2875, m / 2875, m / 2875, m / 2875, m / 2875, m / 2875, m / 2874, m
2907, sh / 2906, sh / 2905, sh / 2906, sh / 2906, sh / 2906, sh / 2907, sh / 2906, sh / 2905, sh / 2906, sh / 2905, sh / 2906, sh / 2907, sh / 2905, sh
2936, m / 2935, m / 2934, m / 2936, m / 2935, m / 2936, m / 2935, m / 2935, m / 2935, m / 2935, m / 2935, m / 2935, m / 2936, m / 2934, m
2965, s / 2965, s / 2966, s / 2966, s / 2966, s / 2966, s / 2965, s / 2966, s / 2966, s / 2965, s / 2966, s / 2966, s / 2965, s / 2965, s
3081, br / 3086, br / 3082, br / 3081, br / 3082, br / 3080, br / 3083, br / 3084, br / 3084, br / 3083, br / 3083, br / 3083, br / 3083, br / 3085, br

Table S2. Raman frequencies and relative intensities of [Ln(BTP)3](CF3SO3)3

La / Sm / Eu / Gd
- / 174, w / 144, w / 175, w
184 sh / 185 sh / 185, sh / 185, sh
210, w / 202, w / 206, w / 205, w
235, w / 232, w / 233, w / 234, w
262, w / 255, w / 257, w / 256, w
277, w / 274, w / 275 w / 276, w
292, sh / 292, sh / 293, sh / 296, sh
311, m / 311, m / 311, m / 311, m
347, m / 347, m / 347, m / 347, m
380, w / 378, w / 380, w / 380, w
412, w / 407, w / 410, w / 410, w
426, w / 421, w / 422, w / 419, w
463, w / 460, w / 461, w / 460, w
517, w / 517, w / 517, w / 518, w
537, w / 537, w / 538, w / 539, w
571, w / 571, w / 571, w / 571, w
641, sh / 641, sh / 642, sh / 642, sh
652, w / 652, w / 652, w / 652, w
688, sh / 689, sh / 689, sh / 689, sh
697, m / 697, m / 697, m / 697, m
751, m / 751, m / 751, m / 751, m
769, w / 768, w / 768, w / 768, w
786, w / 786, w / 786, w / 786, w
798, w / 798, w / 798, w / 798, w
809, w / 810, w / 811, w / 811, w
840, w / 840, w / 840, w / 840, w
874, w / 874, w / 874, w / 875, w
895, w / 896, w / 896, w / 896, w
913, w / 913, w / 913, w / 913, w
965, m / 965, m / 965, m / 965, m
1017, s / 1015, s / 1016, s / 1015, s
1031, s / 1031, s / 1031, s / 1031, s
1042, m / 1042, m / 1042, m / 1042, m
1066, m / 1066, m / 1066, m / 1066, m
1086, m / 1086, m / 1087, m / 1088, m
1059, m / 1059, m / 1059, m / 1059, m
1174, m / 1174, m / 1174, m / 1174, m
1184, m / 1184, m / 1184, m / 1184, m
1222, w / 1222, w / 1222, w / 1223, w
1254, w / 1254, w / 1254, w / 1254, w
1277, m / 1277, m / 1277, m / 1277, m
1298, m / 1298, m / 1298, m / 1298, m
1321, s / 1320, s / 1320, s / 1321, s
1337, m / 1338, m / 1338, m / 1338, m
1355, m / 1355, m / 1355, m / 1355, m
1376, s / 1373, s / 1375, s / 1374, s
1388, sh / 1387, sh / 1387, sh / 1387, sh
1403, w / 1403, w / 1403, w / 1403, w
1424, w / 1424, w / 1424, w / 1424, w
1450, sh / 1450, sh / 1450, sh / 1450, sh
1477, s / 1472, s / 1475, s / 1474, s
1538, s / 1537, s / 1537, s / 1537, s
1553, s / 1551, s / 1552, s / 1552, s
1582, s / 1581, s / 1582, s / 1582, s
1606, s / 1604, s / 1605, s / 1604, s

Figure S1. Raman spectra of crystalline [Ln(BTP)3](CF3SO3)3 (Ln = La, Sm, Eu, Gd) recorded at room temperature.

Computed Cartesian coordinates (Å) of [La(BTP')3]

La -0.00462400 0.00100100 -0.00068800

N -1.26418600 2.38662400 0.09271000

N -1.92721500 0.36472600 1.81566800

N -2.19495400 -0.63976900 2.64180600

N -3.44950600 1.79875200 2.91640000

N 0.72134600 1.90388500 -1.72961700

N 1.68148600 1.61603700 -2.60071400

N 0.37675000 4.04160900 -2.67674800

N 2.69025900 -0.09451600 -0.01193700

N 1.21678200 -1.44026300 -1.88895800

N 0.45822300 -2.05506700 -2.78884100

N 3.20667700 -2.09208100 -2.98462200

N 1.33269300 1.35122100 1.87706200

N 0.62744100 2.01819100 2.78319400

N 3.37339900 1.86229400 2.95389000

N -1.42464300 -2.29048800 -0.08402500

N 0.60316000 -1.94796600 1.72952100

N 1.58185300 -1.72928900 2.60039800

N 0.10138400 -4.05094200 2.68491300

N -1.96213000 -0.22733200 -1.80593200

N -2.17004500 0.79166600 -2.63186300

N -3.58815000 -1.55723700 -2.88951500

C -0.96269500 3.36074900 -0.77974500

C -1.59176900 4.60519900 -0.77207500

H -1.30486100 5.35300300 -1.50162600

C -2.57292500 4.84730700 0.18222700

H -3.08182300 5.80484300 0.21712400

C -2.89199000 3.84584800 1.09194400

H -3.64857700 3.98399000 1.85519800

C -2.21252200 2.63054400 1.01005700

C -2.54329400 1.53730700 1.96650300

C -3.08178100 -0.43831100 3.59994900

C -3.72381100 0.80813500 3.74047200

C 0.10070500 3.08231400 -1.78435400

C 1.99576800 2.52596600 -3.50493400

C 1.32938000 3.76672800 -3.54390300

C 3.40697100 0.52946000 0.93532000

C 4.80095500 0.50269700 0.97060500

H 5.32488700 1.02519300 1.76197400

C 5.47674100 -0.19837000 -0.02131200

H 6.56083700 -0.23909200 -0.02485700

C 4.74397800 -0.84672300 -1.00867600

H 5.22255200 -1.40692600 -1.80305700

C 3.35220900 -0.76974200 -0.96409100

C 2.54466200 -1.46817200 -2.00256600

C 1.05816700 -2.68731300 -3.78150700

C 2.46338100 -2.70649400 -3.88211100

C 2.66020800 1.28509800 1.97927800

C 1.27934500 2.60723700 3.76961800

C 2.68336600 2.52860100 3.85693800

C -2.39216000 -2.46995600 -0.99636500

C -3.15214300 -3.63697600 -1.07458800

C -2.89750100 -4.65724700 -0.16557700

C -1.89850500 -4.48119200 0.78460500

C -1.18621600 -3.28226400 0.78809500

C -0.10289300 -3.07718600 1.78889100

C 1.82765200 -2.65665500 3.50815700

C 1.07146400 -3.84447800 3.55159000

C -2.65646400 -1.35633100 -1.94958300

C -3.07814400 0.64900700 -3.58062700

C -3.80434600 -0.55130100 -3.71221400

H -3.47014700 -5.57807800 -0.19734200

H -1.66131600 -5.24600400 1.51431000

H -3.91994500 -3.72484900 -1.83397200

H 0.41905200 -3.18417600 -4.50293500

H 2.96807600 -3.22380300 -4.69436000

H 3.23021800 3.01144200 4.66307400

H 0.68317400 3.14801600 4.49623200

H 1.26602200 -4.61551200 4.29279800

H 2.63251400 -2.45728100 4.20691200

H -4.55553100 -0.67929800 -4.48759100

H -3.23305900 1.49469700 -4.24142400

H 1.58141600 4.52403500 -4.28212100

H 2.78400800 2.26988200 -4.20413100

H -3.28696200 -1.27321500 4.26083400

H -4.45611300 0.98480700 4.52449800

Computed Cartesian coordinates (Å) of [La(BTP)3](CF3SO3)3

La -0.41795500 0.37307600 0.49433200

N -2.33098900 -1.16359200 1.56602400

N -2.13860500 1.46987800 2.21224800

N -1.97535000 2.75009000 2.51368200

N -4.10534300 1.33360300 3.49975800

N -0.53826800 -2.13412500 -0.25086300

N 0.26514800 -2.53339500 -1.23354200

N -1.36994300 -4.31170200 0.07140300

N 0.03424600 0.43063000 -2.15017000

N 1.99676500 -0.03773400 -0.36469200

N 2.91588400 -0.15857700 0.56928000

N 3.59490400 -0.17094900 -2.08354900

N -2.45132100 0.83927900 -1.11015400

N -3.65278600 0.96049300 -0.55359900

N -3.35730700 0.91166600 -3.28347500

N 1.12718000 2.03732700 1.98729900

N -0.18174600 2.93479900 -0.23919900

N -0.75803500 3.31988500 -1.37069200

N 0.77780600 5.06503900 0.06061600

N 0.60832800 -0.50216400 2.82345700

N 0.41155200 -1.79164200 3.07470300

N 2.51508700 -0.43689600 4.21160800

C -2.34605900 -2.47359900 1.30461900

C -3.26358400 -3.34223400 1.89699100

H -3.21991600 -4.39506000 1.65079700

C -4.21530300 -2.81607500 2.75520200

H -4.95657100 -3.46226700 3.21247700

C -4.21859100 -1.45098100 3.01454800

H -4.94674100 -0.98718000 3.66890400

C -3.24619100 -0.66365700 2.40627800

C -3.16348700 0.79059800 2.71150200

C -2.85182300 3.34366600 3.30105600

C -3.97296800 2.61191600 3.79179700

C -1.35975600 -2.99684600 0.32027300

C 0.26456000 -3.80248800 -1.57882800

C -0.53524700 -4.73755200 -0.85304700

C -2.60894500 4.78477400 3.66041500

H -3.40158800 5.40095800 3.21236600

H -2.73299200 4.89533600 4.74632300

C -1.23623000 5.31134500 3.24531000

H -1.14259200 5.27232100 2.15450900

H -0.46298200 4.64057700 3.63722600

C -1.00360400 6.73427800 3.74278900

H -1.73215900 7.42941200 3.31375800

H -0.00671900 7.08520500 3.46569400

H -1.08813800 6.79151700 4.83273700

C -5.01117700 3.27680700 4.65109700

H -4.52525600 3.60300900 5.58240700

H -5.32599700 4.20400900 4.15244000

C -6.22341700 2.40863800 4.96709600

H -5.89171600 1.49600600 5.47185800

H -6.68258000 2.08681600 4.02672400

C -7.23759000 3.15701300 5.82630500

H -6.79483600 3.47067200 6.77695000

H -8.10191300 2.52876900 6.05179500

H -7.60064300 4.05454500 5.31607700

C 1.17302200 -4.23790100 -2.69368000

H 2.00162700 -4.78691200 -2.22545000

H 0.63969500 -4.95966100 -3.32540300

C 1.71223400 -3.09760600 -3.55037500

H 2.19189200 -2.36072600 -2.90316200

H 0.87590300 -2.58429800 -4.04099600

C 2.72061400 -3.59873400 -4.57822000

H 3.57754600 -4.05848300 -4.07515200

H 3.09490500 -2.77770500 -5.19628200

H 2.28050000 -4.34771600 -5.24445800

C -0.50596500 -6.20471700 -1.13957400

H 0.47235900 -6.49006100 -1.53484900

H -0.64261300 -6.72796500 -0.18868100

C -1.63425200 -6.58814700 -2.11097800

H -1.52203000 -6.02849000 -3.04811100

H -2.58827200 -6.26948100 -1.68001600

C -1.64632500 -8.08623300 -2.39598400

H -0.70291700 -8.40785200 -2.84789700

H -2.45662300 -8.35162500 -3.07927800

H -1.78325500 -8.65604600 -1.47188100

C -0.97493700 0.62491900 -3.00520100

C -0.78336800 0.66925600 -4.38504300

H -1.64074900 0.80496700 -5.03265400

C 0.51237800 0.54713800 -4.87578300

H 0.69859200 0.60095600 -5.94347800

C 1.56476000 0.35499300 -3.99017100

H 2.59370200 0.25490200 -4.31402200

C 1.27318000 0.27687000 -2.62898100

C 2.35000400 0.00888400 -1.64008400

C 4.18089300 -0.27457600 0.21170400

C 4.53051400 -0.32587700 -1.16471200

C -2.33544300 0.79585500 -2.42723500

C -4.71405600 1.01143200 -1.33364300

C -4.55977000 0.99602200 -2.75580700

C 5.15967700 -0.25221100 1.34187600

H 6.06203500 -0.82309300 1.10495900

H 4.66858700 -0.74048100 2.19096000

C 5.50523000 1.20228200 1.70335200

H 4.58111500 1.79054000 1.69897100

H 6.13410700 1.64042900 0.91934500

C 6.18891000 1.29050800 3.06287000

H 5.53200800 0.88751200 3.84283700

H 6.43242500 2.32497200 3.32081500

H 7.11773800 0.71127600 3.08118200

C 5.94483500 -0.57702900 -1.59866100

H 6.58473700 0.17998900 -1.12608300

H 6.25226300 -1.54273400 -1.17533500

C 6.14452300 -0.56690400 -3.10921300

H 5.79692700 0.39253500 -3.50261600

H 5.50530200 -1.33540100 -3.55814100

C 7.60469200 -0.80331600 -3.48057000

H 8.24689600 -0.02332200 -3.05944800

H 7.74279600 -0.79985100 -4.56439500

H 7.95895400 -1.76684200 -3.10072100

C -6.07664500 1.02034900 -0.70668700

H -6.57399800 0.10901000 -1.06705500

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