Uncovering the impact of capsule shaped amine-type ligands on. Am(III)/Eu(III) separation
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1 Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2017 Uncovering the impact of capsule shaped amine-type ligands on Am(III)/Eu(III) separation Pin-Wen Huang,, Cong-Zhi Wang, Qun-Yan Wu, Jian-Hui Lan, Gang Song, Zhi-Fang Chai, and Wei-Qun Shi *, Laboratory of Nuclear Energy Chemistry and Key Laboratory for Biomedical Effects of Nanomaterials and Nanosafety, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing , China. Zhejiang University of Water Resources and Electric Power, Hangzhou , China Guangdong Provincial KeyLaboratory of Radionuclides PollutionControl and Resource,Guangzhou , China School of Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu Higher Education Institutions, Soochow University, Suzhou , China. *Corresponding Author, First two authors contributed equally to this work. Contents: Fig. S1 The optimized structure of [Eu(TPEN)Cl 2 ] + Table S1 Bond lengths of [Eu(TPEN)Cl 2 ] + obtained through different theoretical methods. Table S2 Comparison of bond lengths of some Eu(III), Sm(III), Tb(III), Am(III), and Cm(III) complexes obtained by M06-2X, B3LYP and experimental measurements. Table S3 Contribution (%) of metal atom and the nitrogen atoms (N Amine, N Pyridine ) and oxygen atoms of nitrate anion (O N ) to the delocalized canonical MOs for complexes [Eu(TPEN) - (NO 3 ) 2 ] + and [Am(TPEN)(NO 3 ) 2 ] +. Table S4 QTAIM parameters of M-N and M-O bonds BCP in M-TPEN(L a ) and M-TBPEN(L b ) complexes at the M06-2X/6-31g(d)/RECP level of theory. Table S5 Changes of Gibbs free energies (kcal/mol) for complexation reactions of Am 3+ and Eu 3+ complexes with TPEN and TBPEN ligands in the gas phase, aqueous, n-octanol and nitrobenzene at the M06-2X/6-311G(d,p)/RECP level of theory.
2 Table S6 Differences in the Gibbs free energies (kcal/mol) of formation and extraction of the TPEN and TBPEN complexes with of Am 3+ and Eu 3+ in the gas phase, aqueous, n- Octanol, and nitrobenzene at the M06-2x/6-311G(d,p)/RECP Level. Fig. S1 Optimized structure of [Eu(TPEN)Cl 2 ] + Table S1 Bond lengths of [Eu(TPEN)Cl 2 ] + obtained through different theoretical methods. Bonds Bond Lengths(Å) BP86 B3LYP PBE0 B3PW9 M06-2x M06 M06-L Exptl. a Eu-N (1) Eu-N (2) Eu-N Eu-N Eu-N Eu-N Eu-Cl Eu-Cl a R. Hazama, K. Umakoshi, C. Kabuto, K. Kabuto, Y. A. Sasaki, Chem. Commun. 1996, 15-16
3 Table S2 Comparison of bond lengths of some Eu(III), Sm(III),Tb(III), and Am(III) complexes obtained by M06-2X, B3LYP and experimental measurements. Complexes Bond Length (Å) and Bonds Expt. M06-2X B3LYP [Eu(H 2 O) 9 ] 3+ Eu-O [Am(H 2 O) 9 ] 3+ Am-O b 2.464(0.3%) 2.504(0.8%) c 2.512(0.4%) 2.549(1.8%) [Tb(TPEN)(NO 3 ) 2 ] + Tb-N Tb-O n d (3.0%) 2.419(-2.9%) 2.907(10.8%) 2.389(-4.1%) [Sm(TPEN)Cl 2 ] + Sm-N e 2.651(0.5%) 2.707(2.7%) Sm-Cl (-2.3%) 2.606(-2.0%) a Relative deviation of calculated bond lengths are listed in the bracket. b R. Gerkin, W. Reppart, Acta. Crystallogr. Sect. C: Cryst. Struct. Commun.1984, 40, 781. c P. Lindqvist-Reis, C. Apostolidis, J. Rebizant, A. Morgenstern, R. Klenze, O. Walter, T. Fanghänel, R. Haire, Angew. Chem. Int. Ed., 2007, 46, 919. d L. R. Morss, R. D. Rogers, Inorg. Chim. Acta, 1997, 255, 193. e H. Jin, M. Akiba, K. Umakoshi, Y. Sasaki, K. Kabuto, Acta Crystallogr. Sect. C, 1997, 53, 60.
4 Table S3 Contribution (%) of metal atom and the nitrogen atoms(n Amine, N Pyridine ) and oxygen atoms of nitrate anion (O N ) to the delocalized canonical MOs for complexes [Eu(TPEN) - (NO 3 ) 2 ] + and [Am(TPEN)(NO 3 ) 2 ] Eu 4f: d: d: d: d: 1.12 N Amine 5.4 N Pyridine O Nitrate Am 5f: f: f: d:1.71 6d: 4.67 N Amine N Pyridine O Nitrate
5 Table S4 QTAIM parameters of M-N and M-O bonds BCPs in M-TPEN(L a ) and M- TBPEN(L b ) complexes at the M06-2X/6-31g(d)//RECP Level of Theory a Complex and Bonds ρ 2 ρ H V /G [ML a (NO 3 )] 2+ M-N Amine / / / /1.055 M-N Pyridine / / / /1.047 M-O Nitrate / / / /1.037 [ML b (NO 3 )] 2+ M-N Amine / / / /1.052 M-N Pyridine / / / /1.052 M-O Nitrate / / / /1.033 [ML a (NO 3 )(H 2 O)] 2+ M-N Amine / / / /1.045 M-N Pyridine / / / /1.037 M-O Nitrate / / / /1.027 M-O Water / / / /0.081 [ML b (NO 3 )(H 2 O)] 2+ M-N Amine / / / /1.044 M-N Pyridine / / / /1.033 M-O Nitrate / / / /1.021 M-O Water / / / /0.981 [ML a (NO 3 )(H 2 O) 2 ] 2+ M-N Amine / / / /1.042 M-N Pyridine / / / /1.014 M-O Nitrate / / / /1.016 M-O Water / / / /0.982 [ML b (NO 3 )(H 2 O) 2 ] 2+ M-N Amine / / / /1.024 M-N Pyridine / / / /1.018 M-O Nitrate / / / /1.013 M-O Water / / / /0.983 a / represents results for Eu and Am complexes respectively.
6 Table S5 Changes of Gibbs free energies (kcal/mol) for complexation reactions of Am 3+ and Eu 3+ complexes with TPEN and TBPEN ligands in the gas Phase, aqueous, 1-Octanol and nitrobenzene at the M06-2X/6-311G(d,p)/RECP Level of Theory. a Reactions G gas G n-oct G nitro G aq [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (H 2 O) 2 ] 3+ +NO H2 O 157.7/ / / /-31.6 [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (H 2 O) 2 ] 3+ + NO H2 O 136.8/ / / /-31.7 [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )] 2+ +7H 2 O -55.7/ / / /-38.1 [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )] 2+ +7H 2 O -65.4/ / / /-41.1 [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )(H 2 O)] 2+ +6H 2 O -67.8/ / / /-40.5 [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )(H 2 O)] 2+ +6H 2 O -72.8/ / / /-43.9 [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +5H 2 O -77.6/ / / /-44.2 [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +5H 2 O -80.5/ / / /-42.4 [M(NO 3 )(H 2 O) 7 ] 2+ + NO 3 - +La [ML a (NO 3 ) 2 ] + +7H 2 O / / / /-43.4 [M(NO 3 )(H 2 O) 7 ] 2+ + NO 3 - +Lb [ML b (NO 3 ) 2 ] + +7H 2 O / / / /-44.5 [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (H 2 O) 2 ] 3+ +2NO 3 - +H2 O 297.6/ / / /-45.6 [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (H 2 O) 2 ] NO 3 - +H2 O 276.7/ / / /-45.7 [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )] 2+ +NO H2 O 84.3/ / / /-52.1 [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )] 2+ +NO H2 O 74.5/ / / /-55.1 [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )(H 2 O)] 2+ +2H 2 O+NO / / / /-54.5 [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )(H 2 O)] 2+ +2H 2 O+ NO / / / /-57.9 [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +H 2 O+NO / / / /-58.2 [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +H 2 O+NO / / / /-56.4 [M(NO 3 ) 2 (H 2 O) 3 ] + + L a [ML a (NO 3 ) 2 ] + +3H 2 O -74.2/ / / /-57.4 [M(NO 3 ) 2 (H 2 O) 3 ] + + L b [ML b (NO 3 ) 2 ] + +3H 2 O -68.8/ / / /-58.5 [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (H 2 O) 2 ] 3+ +2NO H2 O 320.2/ / / /-32.1 [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (H 2 O) 2 ] 3+ +2NO H2 O 299.3/ / / /-32.3 [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )] 2+ +NO H2 O 106.8/ / / /-38.7 [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )] 2+ +NO H2 O 97.1/ / / /-41.7
7 [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )(H 2 O)] 2+ +3H 2 O+ NO / / / /-41.0 [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )(H 2 O)] 2+ +3H 2 O+ NO / / / /-44.5 [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+ NO / / / /-44.8 [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+ NO / / / /-43.0 [M(NO 3 ) 2 (H 2 O) 4 ] + + L a [ML a (NO 3 ) 2 ] + +4H 2 O -51.7/ / / /-43.9 [M(NO 3 ) 2 (H 2 O) 4 ] + + L b [ML b (NO 3 ) 2 ] + +4H 2 O -46.3/ / / /-45.1 M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (H 2 O) 2 ] 3+ +3NO H2 O 448.9/ / / /-16.8 M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (H 2 O) 2 ] 3+ +3NO H2 O 428.0/ / / /-16.9 M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )] NO H2 O 235.5/ / / /-23.3 M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )] 2+ +2NO H2 O 225.8/ / / /-26.3 M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )(H 2 O)] 2+ +3H 2 O+ 2NO / / / /-25.7 M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )(H 2 O)] 2+ +3H 2 O+ 2NO / / / /-29.1 M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+2NO / / / /-29.4 M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+2NO / / / /-27.6 M(NO 3 ) 3 (H 2 O) 4 + L a [ML a (NO 3 ) 2 ] + +4H 2 O+ NO / / / /-28.6 M(NO 3 ) 3 (H 2 O) 4 + L b [ML b (NO 3 ) 2 ] + +4H 2 O+ NO / / / /-29.7 [M(H 2 O) 9 ] 3+ +L a [ML a (H 2 O) 2 ] 3+ +7H 2 O -88.1/ / / /-40.8 [M(H 2 O) 9 ] 3+ +L b [ML b (H 2 O) 2 ] 3+ +7H 2 O / / / /-40.9 [M(H 2 O) 9 ] 3+ + NO 3 - +La [ML a (NO 3 )] 2+ +9H 2 O / / / /-47.3 [M(H 2 O) 9 ] 3+ + NO 3 - +Lb [ML b (NO 3 )] 2+ +9H 2 O / / / /-50.3 [M(H 2 O) 9 ] 3+ +L a + NO 3 - [MLa (NO 3 )(H 2 O)] 2+ +8H 2 O / / / /-49.7 [M(H 2 O) 9 ] 3+ +L b + NO 3 - [MLb (NO 3 )(H 2 O)] 2+ +8H 2 O / / / /-53.2 [M(H 2 O) 9 ] 3+ +L a + NO 3 - [MLa (NO 3 )(H 2 O) 2 ] 2+ +7H 2 O / / / /-53.5 [M(H 2 O) 9 ] 3+ +L b + NO 3 - [MLb (NO 3 )(H 2 O) 2 ] 2+ +7H 2 O / / / /-51.6 [M(H 2 O) 9] 3+ + L a + 2NO 3 - [MLa (NO 3 ) 2 ] + +9H 2 O / / / /-52.6 [M(H 2 O) 9 ] 3+ + L b + 2NO 3 - [MLb (NO 3 ) 2 ] + +9H 2 O / / / /-53.7 a / represents results for Am and Eu complexes respectively.
8 Table S6 Differences in the Gibbs free energies (kcal/mol) of formation and extraction of the TPEN and TBPEN complexes with Am 3+ and Eu 3+ in the gas phase, aqueous, 1-Octanol, and nitrobenzene at the M06-2x/6-311G(d,p)/RECP level of theory. Reactions G gas G 1-oct G nitro G aq [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (H 2 O) 2 ] 3+ + NO H2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (H 2 O) 2 ] 3+ + NO H2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )] 2+ +7H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )] 2+ +7H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )(H 2 O)] 2+ +6H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )(H 2 O)] 2+ +6H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +5H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +5H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ + NO 3 - +La [ML a (NO 3 ) 2 ] + +7H 2 O [M(NO 3 )(H 2 O) 7 ] 2+ + NO 3 - +Lb [ML b (NO 3 ) 2 ] + +7H 2 O [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (H 2 O) 2 ] 3+ +2NO 3 - +H2 O [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (H 2 O) 2 ] 3+ +2NO 3 - +H2 O [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )] 2+ + NO H2 O [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )] 2+ + NO H2 O [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )(H 2 O)] 2+ +2H 2 O+NO [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )(H 2 O)] 2+ +2H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 3 ] + +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 3 ] + +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 3 ] + + L a [ML a (NO 3 ) 2 ] + +3H 2 O [M(NO 3 ) 2 (H 2 O) 3 ] + + L b [ML b (NO 3 ) 2 ] + +3H 2 O [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (H 2 O) 2 ] 3+ +2NO H2 O [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (H 2 O) 2 ] 3+ +2NO H2 O [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )] 2+ + NO H2 O [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )] 2+ + NO H2 O
9 [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )(H 2 O)] 2+ +3H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )(H 2 O)] 2+ +3H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 4 ] + +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 4 ] + +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+ NO [M(NO 3 ) 2 (H 2 O) 4 ] + + L a [ML a (NO 3 ) 2 ] + +4H 2 O [M(NO 3 ) 2 (H 2 O) 4 ] + + L b [ML b (NO 3 ) 2 ] + +4H 2 O M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (H 2 O) 2 ] 3+ +3NO H2 O M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (H 2 O) 2 ] 3+ +3NO H2 O M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )] NO H2 O M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )] 2+ +2NO H2 O M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )(H 2 O)] 2+ +3H 2 O+ 2NO M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )(H 2 O)] 2+ +3H 2 O+ 2NO M(NO 3 ) 3 (H 2 O) 4 +L a [ML a (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+2NO M(NO 3 ) 3 (H 2 O) 4 +L b [ML b (NO 3 )(H 2 O) 2 ] 2+ +2H 2 O+2NO M(NO 3 ) 3 (H 2 O) 4 + L a [ML a (NO 3 ) 2 ] + +4H 2 O+ NO M(NO 3 ) 3 (H 2 O) 4 + L b [ML b (NO 3 ) 2 ] + +4H 2 O+ NO [M(H 2 O) 9 ] 3+ +L a [ML a (H 2 O) 2 ] 3+ +7H 2 O [M(H 2 O) 9 ] 3+ +L b [ML b (H 2 O) 2 ] 3+ +7H 2 O [M(H 2 O) 9 ] 3+ + NO 3 - +La [ML a (NO 3 )] 2+ +9H 2 O [M(H 2 O) 9 ] 3+ + NO 3 - +Lb [ML b (NO 3 )] 2+ +9H 2 O [M(H 2 O) 9 ] 3+ +L a + NO 3 - [MLa (NO 3 )(H 2 O)] 2+ +8H 2 O [M(H 2 O) 9 ] 3+ +L b + NO 3 - [MLb (NO 3 )(H 2 O)] 2+ +8H 2 O [M(H 2 O) 9 ] 3+ +L a + NO 3 - [MLa (NO 3 )(H 2 O) 2 ] 2+ +7H 2 O [M(H 2 O) 9 ] 3+ +L b + NO 3 - [MLb (NO 3 )(H 2 O) 2 ] 2+ +7H 2 O [M(H 2 O) 9] 3+ + L a + 2NO 3 - [MLa (NO 3 ) 2 ] + +9H 2 O [M(H 2 O) 9 ] 3+ + L b + 2NO 3 - [MLb (NO 3 ) 2 ] + +9H 2 O
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