Supporting Information. Crown Ether Complexes of Actinyls: A Computational Assessment of
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1 Electronic Supplementary Material (ESI) for Dalton Transactions. This journal is The Royal Society of Chemistry 2017 Supporting Information Crown Ether Complexes of Actinyls: A Computational Assessment of AnO2(15-crown-5) 2+ (An=U, Np, Pu, Am, Cm) Shu-Xian Hu, 1 Wan-Lu Li, 2 Liang Dong, 3 John K. Gibson, 4 * and Jun Li 2 * 1 Beijing Computational Science Research Center, Beijing , China. 2 Department of Chemistry and Key Laboratory of Organic Optoelectronics & Molecular Engineering of Ministry of Education, Tsinghua University, Beijing , China. 3 Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Sichuan , China. 4 Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States. *Corresponding author. jkgibson@lbl.gov(gibson); junli@tsinghua.edu.cn (Li). 1 / 24
2 Table S1. Relative energies (kcal/mol) and binding energy (BE, kcal/mol) of AnO2(15C5) 2+ (An = U, Np, Pu) isomers computed at PBE levels of theory. Relative E (kcal/mol) BDE(kcal/mol) Molecule Isomer GS SR SO SR SO Insertion-1 1 A Insertion-2 1 A UO 2(15C5) 2+ Insertion-3 1 A Side-on 1 A Insertion-1 2 A Insertion-2 2 A NpO 2(15C5) 2+ Insertion-3 2 A Side-on 2 A Insertion-1 3 A Insertion-2 3 A PuO 2(15C5) 2+ Insertion-3 3 A Side-on 3 A Table S2. Selected bond lengths (Å) and bond angles (degree) of the ground state AnO2(15C5) 2+ insertion isomers at B3LYP level. Insertion Side-on Species [a] An-Oyl [c] (complex) An-Oe [d] Oyl-An-Oe [d] Oyl-An-Oyl An-Oyl An-Oe [d] Oyl-An- Oyl UO2(L) , 2.424, 2.422, 2.411, (2.411) 85.3, 90.8, 91.8, 94.6, 96.3 (91.8) , 2.529, 2.545, 2.499, (2.535) NpO2(L) , 2.407, 2.410, 2.416, (2.404) 84.7, 90.7, 91.3, 95.2, 96.0 (91.6) , 2.509, 2.509, 2.511, (2.514) PuO2(L) , 2.403, 2.403, 2.408, (2.401) 94.1, 95.0, 98.9, 88.8, (95.5) , 2.496, 2.487, 2.505, (2.501) / 24
3 AmO2(L) ,2.381,2.387, 2.413, (2.397) 84.7, 89.8, 90.8, 95.6, 95.4 (91.3) , 2.478, 2.504, 2.453, (2.490) 96.5 CmO2(L) , 2.386, 2.388, 2.397, (2.383) 85.0, 88.7, 90.0, 94.9, 95.1 (90.7) , 2.480, 2.552, 2.451, (2.478) 86.3 [a] L denotes the 15 crown 5 ether. [b] PBE calculated for isolated actinyl. [c] PBE calculated for actinyl complex. [d] Average in parentheses. [e] EXAFS value for UO 2 2+, NpO 2 2+, XANES value for PuO 2 2+ ions with water. [f] XRD values for UO 2 2+, NpO 2 2+, and PuO 2 2+ ions with carbonate. Table S3. Selected bond lengths (Å) and bond angles (degree) of the ground state AnO2(15C5) 2+ insertion isomers at B3LYP. Insertion Side-on Species [a] An-Oyl [c] (complex) An-Oe [d] Oyl-An-Oyl An-Oyl An-Oe [d] Oyl-An-Oyl UO2(L) , 2.403, 2.365, 2.410, (2.396) , 2.542, 2.587, 2.498, (2.530) NpO2(L) , 2.397, 2.394, 2.396, (2.389) , 2.500, 2.512, 2.516, (2.514) PuO2(L) , 2.388, 2.353, 2.384, (2.380) , 2.504, 2.489, 2.513, (2.493) 97.2 AmO2(L) ,2.347,2.383, 2.385, (2.376) , 2.422, 2.460, 2.473, (2.467) 82.6 CmO2(L) , 2.389, 2.382, 2.378, (2.376) , 2.450, 2.437, 2.468, (2.449) 57.9 Table S4. Calculated vibrational frequencies (cm -1 ) and intensities (in parentheses, km/mol) of groundstate AnO2(15C5) 2+ (An = U, Np, Pu, Am, Cm) at PBE/TZ2P level. 3 / 24
4 Molecule asym. An O yl sym. An O e C O UO 2(15C5) (144) 874(0) 385(35), 378(36), 372(5), 346(2), 336(1) 982(397), 977(364) NpO 2(15C5) (118) 868(0) 384(29), 376(35), 367(6), 343(2), 333(1) 985(391), 981(318) PuO 2(15C5) (136) 844(0) 378(24), 372(27), 362(1), 347(1), 339(2) 993(346), 984(360) AmO 2(15C5) (113) 820(0) 380(21), 369(23), 353(2), 353(2), 344(5) 991(344), 986(180) CmO 2(15C5) (69) 752(5) 382(14), 370(17), 359(2), 350(0), 344(1) 994(396), 968(3) 4 / 24
5 Table S5. Observed and calculated (PBE level; unscaled) vibrational frequencies (in cm -1 ) of UO2(15C5) 2+. IR Mode [a] Exptl. [b] Inclusion Sleeping Freq. [c] Freq. [d] Inten. [e] Freq. Inten. [e] OylUOyl sym OylUOyl asym. 908(m) C-O stretching 967(s) C-O stretching 1002(vs) / 24
6 [a] Oe and Oyl denote 15-crown-5 ether oxygen atoms and uranyl oxygen atoms, respectively. [b] Experimental frequency; w, m, s, and vs denote weak, medium, strong and very strong, respectively. [c] PBE values of UO 2(15C5) 2+ without scaled. [d] PBE values scaled by a factor of / 24
7 Table S6. Observed and calculated (PBE level; unscaled) vibrational frequencies (in cm -1 ) of NpO2(15C5) 2+. IR Mode [a] Inclusion Side-on Freq. [b] Inten. Freq. Inten OylNpOyl sym OylNpOyl asym C-O stretching / 24
8 [a] Oe and Oyl denote 15-crown-5 ether oxygen atoms and uranyl oxygen atoms, respectively. [b] PBE values of NpO2(15C5) 2+ without scaled. 8 / 24
9 Table S7. Observed and calculated (PBE level; unscaled) vibrational frequencies (in cm -1 ) of PuO2(15C5) 2+. IR Mode [a] Inclusion Side-on Freq. [b] Inten. Freq. Inten OylPuOyl asym C-O stretching / 24
10 [a] Oe and Oyl denote 15-crown-5 ether oxygen atoms and uranyl oxygen atoms, respectively. [b] PBE values of PuO2(15C5) 2+ without scaled. 10 / 24
11 Table S8. Observed and calculated (PBE level; unscaled) vibrational frequencies (in cm -1 ) of AmO2(15C5) 2+. IR Mode [a] Inclusion Side-on Freq. [b] Inten. Freq. Inten OylAmOyl asym C-O stretching / 24
12 [a] Oe and Oyl denote 15-crown-5 ether oxygen atoms and uranyl oxygen atoms, respectively. [b] PBE values of AmO2(15C5) 2+ without scaled. 12 / 24
13 Table S9. Observed and calculated (PBE level; unscaled) vibrational frequencies (in cm -1 ) of CmO2(15C5) 2+. IR Mode [a] Inclusion Side-on Freq. [b] Inten. Freq. Inten OylCmOyl asym C-O stretching / 24
14 [a] Oe and Oyl denote 15-crown-5 ether oxygen atoms and uranyl oxygen atoms, respectively. [b] PBE values of CmO2(15C5) 2+ without scaled. 14 / 24
15 Table S10. The calculated natural localized molecular orbitals (NLMOs) of 15-crown-5 ether and AnO2(15C5) 2+ (An = U, Np, Pu) complexes. Molecule Type Occ. NLMO 15C5 LP Oe 5* %O(44%s/55%p) LP Oe 5* %O(100%p) 90.5%O(28%s/72%p) + 7.8%U(14%s/47%d/39%f) 90.5%O(29%s/71%p) + 7.9%U(14%s/47%d/39%f) σ Oe-U 5* %O(30%s/70%p) + 7.8%U(14%s/48%d/38%f) 90.7%O(30%s/70%p) + 7.8%U(15%s/49%d/36%f) Inclusion 91.4%O(42%s/58%p) + 7.6%U(15%s/49%d/36%f) 96.0%O(21%s/79%p) + 2.1%U(31%d/64%f) 95.9%O(19%s/81%p) + 2.1%U(30%d/65%f) π Oe-U 5* %O(17%s/83%p) + 2.2%U(31%d/64%f) 95.8%O(17%s/83%p) + 2.2%U(31%d/65%f) UO 2(15C5) %O(96%p/4%d) + 3.6%U(33% d/63%f) 91.8%O(28%s/72%p) + 6.8%U(14%s/52%d/34%f) 89.7%O(20%s80%p) + 8.7%U(8%s/29%d/62%f) σ Oe-U 5* %O(29%s/71%p) + 6.7%U(13%s/53%d/34%f) 90.1%O(20%s/80%p) + 8.3%U(8%s/36%d/56%f) Side-on 91.6%O(30%s7/0%p) + 7.1%U(10%s/42%d/47%f) 95.1%O(16%s/84%p) + 2.7%U(5%s/33%d/61%f) 96.5%O(27%s/73%p) + 1.7%U(9%s/42%d/47%f) π Oe-U 5* %O(15%s/85%p) + 3.3%U(8%s/35%d/56%f) 96.4%O(26%s/74%p) + 1.7%U(9%s/37%d/52%f) 95.0%O(13%s/87%p) + 2.7%U(5%s/34%d/60%f) 90.3%O(26%s/74%p) + 7.9%Np(14%s/43%d/43%f) 90.9%O(35%s65%p) + 7.9%Np(15%s/46%d/40%f) NpO 2(15C5) 2+ Inclusion σ Oe-Np 5* %O(28%s/72%p) + 7.8%Np(15%s/45%d/40%f) 90.3%O(27%s/73%p) + 8.0%Np(14%s/42%d/44%f) 90.2%O(25%s75%p) + 8.1%Np(13%s/42%d/45%f) 15 / 24
16 96.1%O(23%s/77%p) + 2.0%Np(4%s/33%d/61%f) 94.5%O(8%s/92%p) + 3.4%Np(1%s/26%d/72%f) π Oe-Np 5* %O(19%s/81%p) + 2.1%Np(4%s/32%d/62%f) 96.0%O(19%s/81%p) + 2.0%Np(6%s/36%d/57%f) 96.2%O(21%s/79%p) + 1.9%Np(5%s/35%d/58%f) 90.1%O(19%s/81%p) + 8.1%Np(8%s/35%d/57%f) 90.5%O(25%s75%p) + 8.0%Np(9%s/34%d/57%f) Side-on σ Oe-Np 5* %O(28%s/72%p) +6.5%Np(14%s/50%d/35%f) 89.3%O(19%s/81%p) + 9.0%Np(7%s/25%d/67%f) 90.1%O(28%s72%p) + 6.5%Np(14%s/50%d/36%f) 96.6%O(27%s/73%p) + 1.5%Np(9%s/42%d/47%f) 96.0%O(18%s/82%p) + 2.0%Np(6%s/40%d/52%f) π Oe-Np 5* %O(17%s/83%p) + 2.9%Np(8%s/37%d/54%f) 96.7%O(28%s/72%p) + 1.6%Np(11%s/45%d/41%f) 95.0 %O(16%s/84%p) + 2.9%Np(8%s/37%d/54%f) 89.4%O(19%s/81%p) + 8.9%Pu(11%s/34%d/55%f) 89.8%O(26%s/74%p) + 8.5%Pu(15%s/43%d/42%f) Inclusion σ Oe-Pu 5* %O(17%s/83%p) + 8.3%Pu(12%s/38%d/50%f) PuO 2(15C5) 2+ π Oe-Pu 5*2.00 Side-on σ Oe-Pu 5* %O(24%s/76%p) + 8.4%Pu(14%s/42%d/44%f) 89.2%O(15%s/85%p) + 8.8%Pu(11%s/35%d/53%f) 95.5%O(23%s/77%p) + 2.6%Pu(12%s/58%d/30%f) 97.1%O(17%s/83%p) + 0.8%Pu(7%s/73%d/17%f) 96.0%O(27%s/73%p) + 2.2%Pu(15%s/55%d/30%f) 97.2%O(20%s/80%p) + 0.8%Pu(8%s/73%d/16%f) 96.0%O(31%s/69%p) + 2.3%Pu(13%s/53%d/33%f) 91.1%O(25%s/75%p) + 7.5%Pu(10%s/35%d/55%f) 90.5%O(18%s82%p) +7.7%Pu(8%s/33%d/59%f 8.06 ) 92.6 %O(31%s/69%p) + 6.1%Pu(16%s/51%d/33%f) 89.8%O(17%s/83%p) + 8.4%Pu(8%s/24%d/68%f) 92.5%O(30%s70%p) + 6.0%Pu(16%s/50%d/33%f) 16 / 24
17 96.0%O(16%s/84%p) + 1.9%Pu(6%s/45%d/48%f) 96.8%O(28%s/72%p) + 1.4%Pu(10%s/47%d/41%f) π Oe-Pu 5* %O(13%s/87%p) + 2.8%Pu(7%s/38%d/54%f) 96.8%O(29%s/71%p) + 1.4%Pu(13%s/51%d/34%f) 95.1%O(14%s/86%p) + 2.7%Pu(8%s/38%d/53%f) 91.3%O(26%s/74%p) +7.1%Am(17%s/47%d/36%f) 91.2%O(26%s/74%p) +7.2%Am(16%s/43%d/41%f) Inclusion σ Oe-Pu 5* %O(21%s/79%p) +7.4%Am(15%s/40%d/45%f) 90.8%O(21%s/79%p) +7.4%Am(15%s/40%d/44%f) 91.4%O(31%s/69%p) +7.3%Am(16%s/43%d/40%f) 96.2%O(18%s/82%p) +1.8%Am(6%s/43%d/49%f) 96.2%O(18%s/82%p) +1.8%Am(6%s/44%d/48%f) π Oe-Pu 5* %O(24%s/76%p) +1.6%Am(6%s/45%d/47%f) 96.6%O(26%s/74%p) +1.6%Am(6%s/45%d/47%f) AmO 2(15C5) %O(11%s/89%p) + 2.5%Am(3%s/36%d/60%f) 91.9%O(21%s/79%p) +6.6%Am(10%s/34%d/56%f) 91.8%O(17%s83%p) +6.4%Am(10%s/35%d/55%f) Side-on σ Oe-Pu 5* %O(30%s/70%p)+5.3%Am(18%s/52%d/30%f) 90.7%O(16%s/84%p) +7.6%Am(8%s/24%d/68%f) 92.8%O(28%s72%p) +5.7%Am(18%s/50%d/32%f) 96.5%O(21%s/79%p) + 1.6%Am(8%s/53%d/36%f) 96.9%O(28%s/72%p) +1.3%Am(12%s/53%d/32%f) π Oe-Pu 5* %O(14%s/86%p) +2.1%Am(9%s/46%d/44%f) 96.8%O(30%s/70%p) +1.6%Am(14%s/55%d/29%f) 95.7%O(16%s/84%p) +2.1%Am(10%s/46%d/43%f) 91.1%O(23%s/77%p) +7.2%Cm(17%s/42%d/41%f) 91.2%O(23%s/77%p) +7.1%Cm(16%s/41%d/43%f) CmO 2(15C5) 2+ Inclusion σ Oe-Pu 5* %O(22%s/78%p) +7.1%Cm(16%s/41%d/43%f) 91.1%O(22%s/78%p) +7.1%Cm(17%s/41%d/42%f) 91.2%O(33%s/67%p) +7.2%Cm(17%s/44%d/39%f) 17 / 24
18 96.2%O(22%s/78%p) + 1.9%Cm(6%s/43%d/50%f) 96.1%O(21%s/79%p) +2.0%Cm(7%s/43%d/49%f) π Oe-Pu 5* %O(22%s/78%p) +1.9%Cm(6%s/43%d/48%f) 96.2%O(24%s/76%p) +1.9%Cm(7%s/43%d/49%f) 94.3%O(6%s/94%p) +3.4%Cm(2%s/30%d/68%f) 92.0%O(28%s/72%p) +5.4%Cm(18%s/49%d/33%f) 93.2%O(26%s/74%p) +5.1%Cm(18%s/50%d/31%f) Side-on σ Oe-Pu 5* %O(17%s/82%p) +6.7%Cm(10%s/27%d/63%f) 92.0%O(17%s/83%p) +6.4%Cm(10%s/30%d/59%f) 93.0%O(25%s/75%p) +5.2%Cm(15%s/47%d/37%f) 96.0%O(15%s/85%p) + 1.7%Cm(5%s/46%d/48%f) 96.7%O(28%s/72%p) +1.7%Cm(12%s/57%d/29%f) π Oe-Pu 5* %O(18%s/82%p) +2.5%Cm(12%s/48%d/39%f) Oe denotes crown ether O atom; LP denotes lone pair. 96.8%O(28%s/72%p) +1.5%Cm(12%s/56%d/30%f) 95.9%O(19%s/81%p) +2.0%Cm(10%s/51%d/38%f) 18 / 24
19 Table S11. Energy Decomposition Analyses (EDA, in kcal/mol) for C1 AnO2(15C5) 2+ at PBE/TZ2P level. Energy values are in kcal/mol. Interacting UO 2(L) 2+ ( 1 A) NpO 2(L) 2+ ( 2 A) PuO 2(L) 2+ ( -4 A 2) AmO 2(L) 2+ ( 4 A) CmO 2(L) 2+ ( 3 A) Fragments UO 2 2+ ( 1 Σ) f 0 NpO 2 2+ ( 2 Φ) fφ 1 PuO 2 2+ ( 3 H) fσ 1 fφ 1 AmO 2 2+ ( 4 u) fφ 2 fδ 1 CmO 2 2+ ( 5 Σ) fδ 2 fφ 2 15C5( 1 A) 45a 2 15C5 ( 1 A) 45a 2 15C5 ( 1 A) 45a 2 15C5 ( 1 A) 45a 2 15C5 ( 1 A) 45a 2 E int E Pauli E elstat [a] (50.3%) (49.9%) (50.6%) (50.6%) (51.8%) E orb [a] (49.7%) (50.1%) (49.4%) (49.4%) (48.2%) α β α β α β α β E 1 [b] E 2 [b] E 3 [b] E 4 [b] E 5 [b][c] E 6 [b][c] E 7 [b][c] E 8 [b][c] E 9 [b][c] E 10 [b][c] E 11 [b][c] E 12 [b][c] E 13 [b][c] Sum [a] The values in parentheses provide the percentage contribution to the total attractive interactions E elstat + E orb. [b] The values in parentheses provide the percentage contribution to the total orbital interactions E orb. [c] The E is the energy change associated with the change in the electronic state of the considered fragments during interacting with each other. 19 / 24
20 Table S12. Selected bond lengths (Å) and bond angles (degree) of the insertion and side-on isomers for AnO2(15C5) + at PBE level. Species* Insertion Side-on An-Oyl An-Oe Oyl-An-Oe Oyl-An-Oyl An-Oyl An-Oe Oyl-An-Oyl UO2(L) + NpO2(L) + PuO2(L) + AmO2(L) , 2.502, 2.482, 83.3, 79.2, 93.9, , 2.673, 2.762, , (2.495) 78.8, 85.8 (84.2) 2.803, (2.714) , 2.487, 2.495, 85.8, 83.5, 78.8, , 2.529, 2.535, , (2.489) 92.2, 77.1 (83.5) 3.706, (3.158) , 2.472, 2.479, 82.2, 96.1, 80.8, , 2.539, 3.828, , (2.473) 88.8, 87.3(87.0) 3.826, (3.431) , 2.468, 2.473, 87.3, 81.7, 95.8, , 2.619, 2.626, , (2.468) 80.4, 89.5(86.9) 3.992, (3.306) , 2.456, 2.457, 87.0, 82.3, 96.3, , 2.528, 3.540, CmO2(L) , (2.455) 81.2, 89.3 (87.2) 2.539, (3.065) * L denotes 15-crown-5 ether / 24
21 Table S13. Selected bond lengths (Å) and bond angles (degree) of the insertion and side-on isomers for AnO2(15C5) + at B3LYP level. Species* Insertion Side-on An-Oyl An-Oe Oyl-An-Oyl An-Oyl An-Oe Oyl-An-Oyl UO2(L) + NpO2(L) + PuO2(L) + AmO2(L) , 2.499, 2.478, , 2.656, 2.734; (2.671) , (2.480) 2.794, , 2.483, 2.445, , 2.542, 2.646; (2.574) , (2.469) 3.709, , 2.463, 2.440, , 2.553, 2.656; (2.583) , (2.461) 3.710, , 2.465, 2.430, , 2.565, 2.662; (2.595) , (2.456) 3.688, , 2.418, 2.442, , 2.534, 2.620; (2.561) CmO2(L) , (2.447) 3.590, * L denotes 15-crown-5 ether / 24
22 Figure S1. MO energy levels of Np VI O2(15C5) 2+ at SR-PBE/TZ2P level. 6a orbital is the HOMO, and 7a orbital is the LUMO. 22 / 24
23 Figure S2. MO energy levels of Pu VI O2(15C5) 2+ at SR-PBE/TZ2P level. 6a orbital is the HOMO, and 7a orbital is the LUMO. 23 / 24
24 Figure S3. Scalar relativistic KS-PBE molecular orbital energy levels of free AnO 2 + and AnO 2 2+ ions for An = U, Np, Pu, Am, and Cm. 24 / 24
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